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

• ChemBase编号: 659741
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: N1(C(=O)CSc2ccncc2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C18H20N4O3S/c23-16-11-22(17(24)12-26-13-4-8-19-9-5-13)10-6-14(16)21-18(25)15-3-1-2-7-20-15/h1-5,7-9,14,16,23H,6,10-12H2,(H,21,25)/t14-,16-/m1/s1
• InChIKey: OJHMYUJJAFCGSH-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.54902375
• LogD (pH = 7.4): -0.44855765
• Log P: -0.44706848
• 摩尔折射率: 98.5721 cm^3
• 极化性: 38.03814 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: -0.62
• LOG S: -2.7
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5