N-[(3R,4R)-3-hydroxy-1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 522677
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: N1(C(=O)CSc2ncccc2)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C18H20N4O3S/c23-15-11-22(17(24)12-26-16-3-1-2-7-20-16)10-6-14(15)21-18(25)13-4-8-19-9-5-13/h1-5,7-9,14-15,23H,6,10-12H2,(H,21,25)/t14-,15-/m1/s1
• InChIKey: MVDZYELDEIBPFX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(pyridin-2-ylthio)acetyl]piperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.914664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24439305
• LogD (pH = 7.4): -0.23853637
• Log P: -0.23846129
• 摩尔折射率: 99.2576 cm^3
• 极化性: 38.048008 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.97
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5