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

• ChemBase编号: 315613
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: n1(nc(nc1C)C)CC(=O)N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cn1nc(nc1C)C)Cc1ccccc1C
• InChI: InChI=1S/C22H30N4O3/c1-5-29-21(28)22(13-19-10-7-6-9-16(19)2)11-8-12-25(15-22)20(27)14-26-18(4)23-17(3)24-26/h6-7,9-10H,5,8,11-15H2,1-4H3
• InChIKey: YNEYPVHREDTHLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethyl-1,2,4-triazol-1-yl)acetyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.902513
• LogD (pH = 7.4): 2.9033062
• Log P: 2.9033165
• 摩尔折射率: 122.8846 cm^3
• 极化性: 42.65123 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.51
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5