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

• ChemBase编号: 651111
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: n1(c(nnc1)CNC(=O)C1CN(C(=O)CC1)CCc1ccc(cc1)OC)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C24H33N5O3/c1-32-21-10-7-18(8-11-21)13-14-28-16-19(9-12-23(28)30)24(31)25-15-22-27-26-17-29(22)20-5-3-2-4-6-20/h7-8,10-11,17,19-20H,2-6,9,12-16H2,1H3,(H,25,31)
• InChIKey: JKVIUZSZDWRCAW-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-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.328675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4810364
• LogD (pH = 7.4): 1.4811466
• Log P: 1.4811484
• 摩尔折射率: 123.4127 cm^3
• 极化性: 46.89221 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.27
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7