4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-ethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 514778
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCN(C)C)CC1)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C21H31N5O/c1-4-17-7-5-6-8-19(17)23-21(27)26-12-9-18(10-13-26)20-22-11-14-25(20)16-15-24(2)3/h5-8,11,14,18H,4,9-10,12-13,15-16H2,1-3H3,(H,23,27)
• InChIKey: LDEDKOMMARNWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-ethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}-N-(2-ethylphenyl)piperidine-1-carboxamide
• 别名: 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-ethylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.6967653
• LogD (pH = 7.4): 1.2681686
• Log P: 2.7993703
• 摩尔折射率: 111.1408 cm^3
• 极化性: 41.806477 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.536781
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.2
• LOG S: -3.77
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3