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

• ChemBase编号: 718027
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: n1(c(ncc1)C1CCN(C(=O)NC2CCCCC2)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)NC1CCCCC1
• InChI: InChI=1S/C19H30N4O/c24-19(21-17-4-2-1-3-5-17)22-11-8-16(9-12-22)18-20-10-13-23(18)14-15-6-7-15/h10,13,15-17H,1-9,11-12,14H2,(H,21,24)
• InChIKey: IHSDMFDHPXKHJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.138364
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7046624
• LogD (pH = 7.4): 2.3544977
• Log P: 2.385015
• 摩尔折射率: 94.8773 cm^3
• 极化性: 36.683994 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.09
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4