N-(2,3-dimethylphenyl)-3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 561737
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C2CN(C(=O)Nc3c(c(ccc3)C)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C19H26N4O/c1-4-22-12-10-20-18(22)16-8-6-11-23(13-16)19(24)21-17-9-5-7-14(2)15(17)3/h5,7,9-10,12,16H,4,6,8,11,13H2,1-3H3,(H,21,24)
• InChIKey: RIKNBHQUMBNOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
• 别名: N-(2,3-dimethylphenyl)-3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.610965
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6934822
• LogD (pH = 7.4): 3.3332431
• Log P: 3.362294
• 摩尔折射率: 98.1565 cm^3
• 极化性: 36.518238 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.76
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3