N-(cyclohexylmethyl)-4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 734439
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(c(ncc1)C1CCN(C(=O)NCC2CCCCC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)NCC1CCCCC1
• InChI: InChI=1S/C22H31N5O/c28-22(25-16-18-5-2-1-3-6-18)26-12-8-20(9-13-26)21-24-11-14-27(21)17-19-7-4-10-23-15-19/h4,7,10-11,14-15,18,20H,1-3,5-6,8-9,12-13,16-17H2,(H,25,28)
• InChIKey: LKJZQBCXKYDOQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• 别名: N-(cyclohexylmethyl)-4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.20733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5974871
• LogD (pH = 7.4): 2.3954182
• Log P: 2.4262512
• 摩尔折射率: 110.1218 cm^3
• 极化性: 42.42383 Å^3
• 极化表面积: 63.05 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: 2.82
• LOG S: -3.09
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5