N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide
Thuốc Gốc
Small Molecule
CTHH: C22H30BrN3O4
PTK: 480.395
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
480.395
Monoisotopic mass
479.14196911
InChI
InChI=1S/C22H30BrN3O4/c1-15-11-16(2)14-26(13-15)22(29)18-12-17(23)3-4-19(18)24-20(27)5-6-21(28)25-7-9-30-10-8-25/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,24,27)/t15-,16+
InChI Key
InChIKey=DELARNBPJXTDBD-IYBDPMFKSA-N
IUPAC Name
N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-(morpholin-4-yl)-4-oxobutanamide
Traditional IUPAC Name
N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-(morpholin-4-yl)-4-oxobutanamide
SMILES
[H][C@]1(C)CN(C[C@@]([H])(C)C1)C(=O)C1=C(NC(=O)CCC(=O)N2CCOCC2)C=CC(Br)=C1
Độ hòa tan
1.08e-01 g/l
logP
2.75
logS
-3.6
pKa (strongest acidic)
12.6
pKa (Strongest Basic)
0.085
PSA
78.95 Å2
Refractivity
120.08 m3·mol-1
Polarizability
48.05 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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