4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 621137
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(C2CN(C(=O)C3CCN(C(=O)N(C)C)CC3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C19H31N5O2/c1-4-22-13-9-20-17(22)16-6-5-10-24(14-16)18(25)15-7-11-23(12-8-15)19(26)21(2)3/h9,13,15-16H,4-8,10-12,14H2,1-3H3
• InChIKey: AFGCTMVJUCOMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41374275
• LogD (pH = 7.4): 0.2260273
• Log P: 0.25507894
• 摩尔折射率: 101.4099 cm^3
• 极化性: 38.64178 Å^3
• 极化表面积: 61.68 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: 3
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.61
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3