N-cyclohexyl-3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 513937
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)NC2CCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)NC1CCCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(24-19-8-2-1-3-9-19)26-12-5-7-18(16-26)20-23-11-13-25(20)15-17-6-4-10-22-14-17/h4,6,10-11,13-14,18-19H,1-3,5,7-9,12,15-16H2,(H,24,27)
• InChIKey: JUINVIHIDPUVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• 别名: N-cyclohexyl-3-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.016619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4523326
• LogD (pH = 7.4): 2.2379165
• Log P: 2.2671459
• 摩尔折射率: 105.237 cm^3
• 极化性: 40.582626 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.33
• LOG S: -2.57
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4