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

• ChemBase编号: 849927
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: n1cnn(c1)CCCC(=O)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCCn1ncnc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H30N4O4/c1-3-30-21(28)22(15-18-6-8-19(29-2)9-7-18)10-13-25(14-11-22)20(27)5-4-12-26-17-23-16-24-26/h6-9,16-17H,3-5,10-15H2,1-2H3
• InChIKey: HNRSJZCGZBZKLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.910936
• LogD (pH = 7.4): 1.9111782
• Log P: 1.9111813
• 摩尔折射率: 124.8499 cm^3
• 极化性: 43.578518 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.23
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 7