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

• ChemBase编号: 777239
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: N1(C(=O)Cc2cscc2)C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C(=O)Cc1ccsc1
• InChI: InChI=1S/C17H19N3O3S/c21-15-10-20(16(22)8-12-4-7-24-11-12)6-3-14(15)19-17(23)13-2-1-5-18-9-13/h1-2,4-5,7,9,11,14-15,21H,3,6,8,10H2,(H,19,23)/t14-,15-/m1/s1
• InChIKey: FHSWZOIBVVOOMA-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(3-thienylacetyl)piperidin-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.72963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0030014983
• LogD (pH = 7.4): 0.0080127595
• Log P: 0.008077306
• 摩尔折射率: 90.5233 cm^3
• 极化性: 34.557926 Å^3
• 极化表面积: 82.53 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: 0.29
• LOG S: -3.28
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4