TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1
Thuốc Gốc
Small Molecule
CTHH: C22H31N3O6S
PTK: 465.563
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
465.563
Monoisotopic mass
465.193356429
InChI
InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)
InChI Key
InChIKey=RXFCFGLSOUOCEA-UHFFFAOYSA-N
IUPAC Name
tert-butyl 4-[({4-[(but-2-yn-1-yl)amino]benzene}sulfonyl)methyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
Traditional IUPAC Name
tert-butyl 4-{[4-(but-2-yn-1-ylamino)benzenesulfonyl]methyl}-4-(hydroxycarbamoyl)piperidine-1-carboxylate
SMILES
CC#CCNC1=CC=C(C=C1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO
Độ hòa tan
1.32e-02 g/l
logP
1.65
logS
-4.5
pKa (strongest acidic)
8.83
pKa (Strongest Basic)
0.91
PSA
125.04 Å2
Refractivity
122.92 m3·mol-1
Polarizability
49.54 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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