N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}azepane-4-carboxamide

• ChemBase编号: 596206
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(N2CCCCCCC2)c(CNC(=O)C2CCNCCC2)cccn1
• Canonical SMILES: O=C(C1CCNCCC1)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C20H32N4O/c25-20(17-8-6-11-21-13-10-17)23-16-18-9-7-12-22-19(18)24-14-4-2-1-3-5-15-24/h7,9,12,17,21H,1-6,8,10-11,13-16H2,(H,23,25)
• InChIKey: YOMIAHYNSADQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}azepane-4-carboxamide
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}azepane-4-carboxamide
• 别名: N-[(2-azocan-1-ylpyridin-3-yl)methyl]azepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.707498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2416196
• LogD (pH = 7.4): -0.18091159
• Log P: 2.6903398
• 摩尔折射率: 102.937 cm^3
• 极化性: 39.46762 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.72
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4