3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2,3-dimethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 459646
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(C2CN(C(=O)Nc3c(c(ccc3)C)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Nc1cccc(c1C)C)C
• InChI: InChI=1S/C21H31N5O/c1-16-7-5-9-19(17(16)2)23-21(27)26-11-6-8-18(15-26)20-22-10-12-25(20)14-13-24(3)4/h5,7,9-10,12,18H,6,8,11,13-15H2,1-4H3,(H,23,27)
• InChIKey: DJQZZEMUMLKEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2,3-dimethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}-N-(2,3-dimethylphenyl)piperidine-1-carboxamide
• 别名: 3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2,3-dimethylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.610973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46064553
• LogD (pH = 7.4): 1.4948223
• Log P: 3.0241306
• 摩尔折射率: 111.427 cm^3
• 极化性: 41.729378 Å^3
• 极化表面积: 53.4 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: 2.17
• LOG S: -3.75
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5