ethyl 3-[(2-methylphenyl)methyl]-1-[3-(morpholin-4-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 387149
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: C1(CN(C(=O)CCN2CCOCC2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCN1CCOCC1)Cc1ccccc1C
• InChI: InChI=1S/C23H34N2O4/c1-3-29-22(27)23(17-20-8-5-4-7-19(20)2)10-6-11-25(18-23)21(26)9-12-24-13-15-28-16-14-24/h4-5,7-8H,3,6,9-18H2,1-2H3
• InChIKey: STCODJPAJBYRMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-[3-(morpholin-4-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-[3-(morpholin-4-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-[3-(4-morpholinyl)propanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0667762
• LogD (pH = 7.4): 2.517969
• Log P: 2.706603
• 摩尔折射率: 113.446 cm^3
• 极化性: 44.294353 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -1.61
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6