4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-(quinolin-5-yl)piperidine-1-carboxamide

• ChemBase编号: 686204
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C(=O)(N1CCC(CCn2c(ncc2)C)CC1)Nc1c2c(nccc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1ccnc1C)Nc1cccc2c1cccn2
• InChI: InChI=1S/C21H25N5O/c1-16-22-11-15-25(16)12-7-17-8-13-26(14-9-17)21(27)24-20-6-2-5-19-18(20)4-3-10-23-19/h2-6,10-11,15,17H,7-9,12-14H2,1H3,(H,24,27)
• InChIKey: UCWXFSPXDHOESL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-(quinolin-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[2-(2-methylimidazol-1-yl)ethyl]-N-(quinolin-5-yl)piperidine-1-carboxamide
• 别名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-quinolin-5-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.670893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3153867
• LogD (pH = 7.4): 2.1024559
• Log P: 2.3477864
• 摩尔折射率: 106.6216 cm^3
• 极化性: 41.37889 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.82
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4