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

• ChemBase编号: 826192
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: C(=O)(N1CC(C(=O)N2CCC(c3n(ccn3)CCCC)CC2)CCC1)N(C)C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C21H35N5O2/c1-4-5-11-24-15-10-22-19(24)17-8-13-25(14-9-17)20(27)18-7-6-12-26(16-18)21(28)23(2)3/h10,15,17-18H,4-9,11-14,16H2,1-3H3
• InChIKey: GXFVFTNVNGSWGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-[4-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-{[4-(1-butyl-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): 0.54073614
• LogD (pH = 7.4): 1.1915107
• Log P: 1.22217
• 摩尔折射率: 110.5349 cm^3
• 极化性: 42.31625 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 1.98
• LOG S: -3.73
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5