N-[(3R,4R)-3-hydroxy-1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 500640
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: N1(C(=O)c2c[nH]cc2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C16H18N4O3/c21-14-10-20(16(23)11-4-7-17-9-11)8-5-12(14)19-15(22)13-3-1-2-6-18-13/h1-4,6-7,9,12,14,17,21H,5,8,10H2,(H,19,22)/t12-,14-/m1/s1
• InChIKey: NCJKGMSSHMIGMN-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(1H-pyrrol-3-ylcarbonyl)piperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.974082
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.2868127
• LogD (pH = 7.4): -0.2867959
• Log P: -0.2867956
• 摩尔折射率: 83.7529 cm^3
• 极化性: 31.56148 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -2.08
• LOG S: -1.03
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 3