N-(3-acetamidophenyl)-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 845912
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(N1CCC(CCn2c(ncc2)C)CC1)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)NC(=O)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C20H27N5O2/c1-15-21-9-13-24(15)10-6-17-7-11-25(12-8-17)20(27)23-19-5-3-4-18(14-19)22-16(2)26/h3-5,9,13-14,17H,6-8,10-12H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: IWMULNVTJLETIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamidophenyl)-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-acetamidophenyl)-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-[3-(acetylamino)phenyl]-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.09206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41492927
• LogD (pH = 7.4): 1.1827643
• Log P: 1.4278421
• 摩尔折射率: 107.5633 cm^3
• 极化性: 39.643913 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 0.93
• LOG S: -2.69
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5