N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1-phenylcyclohexane-1-carboxamide

• ChemBase编号: 446923
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1(c2c(CNC(=O)C3(c4ccccc4)CCCCC3)cccn2)cncc1
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C22H24N4O/c27-21(22(11-5-2-6-12-22)19-9-3-1-4-10-19)25-16-18-8-7-13-24-20(18)26-15-14-23-17-26/h1,3-4,7-10,13-15,17H,2,5-6,11-12,16H2,(H,25,27)
• InChIKey: SKHPDQBINOZZMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-1-phenylcyclohexane-1-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.318224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4101102
• LogD (pH = 7.4): 3.8372605
• Log P: 3.861131
• 摩尔折射率: 115.8784 cm^3
• 极化性: 40.651947 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.13
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5