1-ethyl-N,3-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 854122
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: C1(C(=O)N(CCCc2n(ccn2)C)C)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C17H30N4O/c1-5-21-12-7-9-17(2,14-21)16(22)20(4)11-6-8-15-18-10-13-19(15)3/h10,13H,5-9,11-12,14H2,1-4H3
• InChIKey: DFXHKUVWAXGQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,3-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N,3-dimethyl-N-[3-(1-methylimidazol-2-yl)propyl]piperidine-3-carboxamide
• 别名: 1-ethyl-N,3-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7600596
• LogD (pH = 7.4): -0.94367254
• Log P: 1.4009389
• 摩尔折射率: 90.3267 cm^3
• 极化性: 34.847713 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.83
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6