N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)cycloheptanecarboxamide

• ChemBase编号: 735728
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C(=O)(N(Cc1ccncc1)CCCn1cncc1)C1CCCCCC1
• Canonical SMILES: O=C(N(Cc1ccncc1)CCCn1cncc1)C1CCCCCC1
• InChI: InChI=1S/C20H28N4O/c25-20(19-6-3-1-2-4-7-19)24(16-18-8-10-21-11-9-18)14-5-13-23-15-12-22-17-23/h8-12,15,17,19H,1-7,13-14,16H2
• InChIKey: XRBXCHKHJHFPJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)cycloheptanecarboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)cycloheptanecarboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)cycloheptanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8063804
• LogD (pH = 7.4): 2.3785372
• Log P: 2.448822
• 摩尔折射率: 99.3241 cm^3
• 极化性: 38.412106 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.51
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7