ethyl 3-[(2-methylphenyl)methyl]-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate

• ChemBase编号: 760057
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: C1(CN(C(=O)CCCn2ncnc2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCCn1cncn1)Cc1ccccc1C
• InChI: InChI=1S/C22H30N4O3/c1-3-29-21(28)22(14-19-9-5-4-8-18(19)2)11-7-12-25(15-22)20(27)10-6-13-26-17-23-16-24-26/h4-5,8-9,16-17H,3,6-7,10-15H2,1-2H3
• InChIKey: RMYWUZIWGWSZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.737936
• LogD (pH = 7.4): 2.7381783
• Log P: 2.7381814
• 摩尔折射率: 123.2739 cm^3
• 极化性: 42.807796 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.44
• LOG S: -2.67
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7