1-(cyclohexylmethyl)-N-methyl-6-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 614969
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(n(cnn1)CCC)CN(C(=O)C1CN(C(=O)CC1)CC1CCCCC1)C
• Canonical SMILES: CCCn1cnnc1CN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)C
• InChI: InChI=1S/C20H33N5O2/c1-3-11-24-15-21-22-18(24)14-23(2)20(27)17-9-10-19(26)25(13-17)12-16-7-5-4-6-8-16/h15-17H,3-14H2,1-2H3
• InChIKey: SEZDCUYSZCULIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0435863
• LogD (pH = 7.4): 1.043703
• Log P: 1.0437045
• 摩尔折射率: 106.482 cm^3
• 极化性: 40.308067 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.5
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7