N-cyclohexyl-2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-methylacetamide

• ChemBase编号: 452568
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(n(CC2CC2)ccn1)C1CN(CC(=O)N(C2CCCCC2)C)CCC1
• Canonical SMILES: O=C(N(C1CCCCC1)C)CN1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H34N4O/c1-23(19-7-3-2-4-8-19)20(26)16-24-12-5-6-18(15-24)21-22-11-13-25(21)14-17-9-10-17/h11,13,17-19H,2-10,12,14-16H2,1H3
• InChIKey: PFAFDXPOZBZLIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-methylacetamide
• IUPAC传统名: N-cyclohexyl-2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-N-methylacetamide
• 别名: N-cyclohexyl-2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.05258785
• LogD (pH = 7.4): 2.1054761
• Log P: 2.5422904
• 摩尔折射率: 104.5789 cm^3
• 极化性: 40.67927 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.22
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6