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

• ChemBase编号: 854901
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(ncc1)C1CCN(C(=O)NC2CCCCC2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)NC1CCCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(24-19-4-2-1-3-5-19)25-13-8-18(9-14-25)20-23-12-15-26(20)16-17-6-10-22-11-7-17/h6-7,10-12,15,18-19H,1-5,8-9,13-14,16H2,(H,24,27)
• InChIKey: FGXOMJRVKYULGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1815593
• LogD (pH = 7.4): 2.0779512
• Log P: 2.1112385
• 摩尔折射率: 105.391 cm^3
• 极化性: 40.581093 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: 2.28
• LOG S: -2.53
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4