N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide

• ChemBase编号: 431358
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1(c(nnc1)CNC(=O)C1CN(C(=O)COC)CCC1)C1CCCCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C18H29N5O3/c1-26-12-17(24)22-9-5-6-14(11-22)18(25)19-10-16-21-20-13-23(16)15-7-3-2-4-8-15/h13-15H,2-12H2,1H3,(H,19,25)
• InChIKey: OQWKCQXMSXERRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.359111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3697536
• LogD (pH = 7.4): -0.36964354
• Log P: -0.3696417
• 摩尔折射率: 98.681 cm^3
• 极化性: 37.359764 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 0.21
• LOG S: -3.34
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6