1-(cyclohexylmethyl)-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 827160
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(n(cnn1)CC)CN(C(=O)C1CN(C(=O)CC1)CC1CCCCC1)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)C
• InChI: InChI=1S/C19H31N5O2/c1-3-23-14-20-21-17(23)13-22(2)19(26)16-9-10-18(25)24(12-16)11-15-7-5-4-6-8-15/h14-16H,3-13H2,1-2H3
• InChIKey: ODTUOESFKRKYGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5210633
• LogD (pH = 7.4): 0.5211806
• Log P: 0.5211821
• 摩尔折射率: 101.958 cm^3
• 极化性: 38.47183 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -3.08
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5