N-({4-hydroxy-1-[2-(piperidin-1-yl)acetyl]azepan-4-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 787167
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CCC(CNC(=O)c2cnccc2)(O)CCC1)CN1CCCCC1
• Canonical SMILES: O=C(N1CCCC(CC1)(O)CNC(=O)c1cccnc1)CN1CCCCC1
• InChI: InChI=1S/C20H30N4O3/c25-18(15-23-10-2-1-3-11-23)24-12-5-7-20(27,8-13-24)16-22-19(26)17-6-4-9-21-14-17/h4,6,9,14,27H,1-3,5,7-8,10-13,15-16H2,(H,22,26)
• InChIKey: CSNAQWCEGPYGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[2-(piperidin-1-yl)acetyl]azepan-4-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({4-hydroxy-1-[2-(piperidin-1-yl)acetyl]azepan-4-yl}methyl)pyridine-3-carboxamide
• 别名: N-{[4-hydroxy-1-(1-piperidinylacetyl)-4-azepanyl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.700065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.751843
• LogD (pH = 7.4): -1.0057971
• Log P: -0.4235158
• 摩尔折射率: 103.996 cm^3
• 极化性: 39.961246 Å^3
• 极化表面积: 85.77 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: 0.66
• LOG S: -2.49
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5