3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-(naphthalen-1-yl)piperidine-1-carboxamide

• ChemBase编号: 606906
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Nc2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)Nc1cccc2c1cccc2
• InChI: InChI=1S/C23H26N4O/c28-23(25-21-9-3-6-18-5-1-2-8-20(18)21)27-13-4-7-19(16-27)22-24-12-14-26(22)15-17-10-11-17/h1-3,5-6,8-9,12,14,17,19H,4,7,10-11,13,15-16H2,(H,25,28)
• InChIKey: QWMZLTAXJODZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-(naphthalen-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-N-(naphthalen-1-yl)piperidine-1-carboxamide
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-1-naphthyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.731257
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.082067
• LogD (pH = 7.4): 3.7199128
• Log P: 3.7486973
• 摩尔折射率: 111.7177 cm^3
• 极化性: 43.47229 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: 3.23
• LOG S: -4.69
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4