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

• ChemBase编号: 481328
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(n(cnn1)CCC)CNC(=O)C1CN(C(=O)CC1)CCc1ccc(cc1)OC
• Canonical SMILES: CCCn1cnnc1CNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C21H29N5O3/c1-3-11-26-15-23-24-19(26)13-22-21(28)17-6-9-20(27)25(14-17)12-10-16-4-7-18(29-2)8-5-16/h4-5,7-8,15,17H,3,6,9-14H2,1-2H3,(H,22,28)
• InChIKey: SKGROKKWVBBZHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -3.0
• 极化表面积: 89.35 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.271971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5610896
• LogD (pH = 7.4): 0.5612062
• Log P: 0.5612082
• 摩尔折射率: 111.6711 cm^3
• 极化性: 42.10364 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9