4-Morpholin-4-Yl-Piperidine-1-Carboxylic Acid [1-(3-Benzenesulfonyl-1-Propyl-Allylcarbamoyl)-2-Pheny
Thuốc Gốc
Small Molecule
CTHH: C31H42N4O5S
PTK: 582.754
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
582.754
Monoisotopic mass
582.287591164
InChI
InChI=1S/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/b23-16+/t26-,29-/m1/s1
InChI Key
InChIKey=OFBHNKJTHNHXQT-OIWPGSPOSA-N
IUPAC Name
(2R)-N-[(1E,3R)-1-(benzenesulfonyl)hex-1-en-3-yl]-2-{[(E)-[4-(morpholin-4-yl)piperidin-1-yl]carbonyl]amino}-3-phenylpropanamide
Traditional IUPAC Name
(2R)-N-[(1E,3R)-1-(benzenesulfonyl)hex-1-en-3-yl]-2-[(E)-[4-(morpholin-4-yl)piperidin-1-yl]carbonylamino]-3-phenylpropanamide
SMILES
CCC[C@H](\C=C\S(=O)(=O)C1=CC=CC=C1)NC(=O)[C@H](NC(=O)N1CCC(CC1)N1CCOCC1)CC1=CC=CC=C1
Độ hòa tan
1.58e-02 g/l
logP
2.79
logS
-4.6
pKa (strongest acidic)
13.91
pKa (Strongest Basic)
7.38
PSA
108.05 Å2
Refractivity
160.6 m3·mol-1
Polarizability
62.76 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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