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

• ChemBase编号: 648769
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(c(ncc1)C1CCN(C(=O)Nc2ccc(C(=O)C)cc2)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H26N4O2/c1-15(26)17-4-6-19(7-5-17)23-21(27)24-11-8-18(9-12-24)20-22-10-13-25(20)14-16-2-3-16/h4-7,10,13,16,18H,2-3,8-9,11-12,14H2,1H3,(H,23,27)
• InChIKey: VNHUHTZKAADQSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.866957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4806086
• LogD (pH = 7.4): 2.1304417
• Log P: 2.1609604
• 摩尔折射率: 105.8243 cm^3
• 极化性: 39.681896 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.44
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5