1-(cyclohexylmethyl)-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 667306
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2cn(nc2)CC)CC)C1)CC1CCCCC1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C21H34N4O2/c1-3-23(14-18-12-22-25(4-2)15-18)21(27)19-10-11-20(26)24(16-19)13-17-8-6-5-7-9-17/h12,15,17,19H,3-11,13-14,16H2,1-2H3
• InChIKey: LZJAHFGOPQZINN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0878537
• LogD (pH = 7.4): 2.0879283
• Log P: 2.0879292
• 摩尔折射率: 118.2153 cm^3
• 极化性: 41.164593 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.85
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7