N-[(3R,4R)-3-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 658724
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cscc2)CC1)O)c1cnccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1cscc1
• InChI: InChI=1S/C16H19N3O2S/c20-15-10-19(9-12-4-7-22-11-12)6-3-14(15)18-16(21)13-2-1-5-17-8-13/h1-2,4-5,7-8,11,14-15,20H,3,6,9-10H2,(H,18,21)/t14-,15-/m1/s1
• InChIKey: ZHIXUSFQEGDRPZ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(3-thienylmethyl)piperidin-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.735836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6044706
• LogD (pH = 7.4): 0.12940735
• Log P: 0.67131627
• 摩尔折射率: 86.1428 cm^3
• 极化性: 32.99102 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.09
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4