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

• ChemBase编号: 387333
• 分子式: C21H27ClN4O3
• 平均质量: 418.91708
• 单一同位素质量: 418.17716842
• SMILES: C1(CN(C(=O)CCCn2ncnc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCCn1cncn1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H27ClN4O3/c1-2-29-20(28)21(13-17-6-3-7-18(22)12-17)9-5-10-25(14-21)19(27)8-4-11-26-16-23-15-24-26/h3,6-7,12,15-16H,2,4-5,8-11,13-14H2,1H3
• InChIKey: XFJQBXALSNTYMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-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): 2.8285594
• LogD (pH = 7.4): 2.8288016
• Log P: 2.8288047
• 摩尔折射率: 123.0375 cm^3
• 极化性: 42.941307 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: 3.7
• LOG S: -3.99
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7