N-(2-chloro-6-methylphenyl)-3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 819937
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Nc2c(Cl)cccc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C20H25ClN4O/c1-14-4-2-6-17(21)18(14)23-20(26)25-10-3-5-16(13-25)19-22-9-11-24(19)12-15-7-8-15/h2,4,6,9,11,15-16H,3,5,7-8,10,12-13H2,1H3,(H,23,26)
• InChIKey: UIUBAZNQTWHRQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-6-methylphenyl)-3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-6-methylphenyl)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• 别名: N-(2-chloro-6-methylphenyl)-3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.153055
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2100563
• LogD (pH = 7.4): 3.8478968
• Log P: 3.8766866
• 摩尔折射率: 105.1135 cm^3
• 极化性: 39.595665 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: 2.96
• LOG S: -4.45
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4