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

• ChemBase编号: 355330
• 分子式: C22H31ClN2O4
• 平均质量: 422.94554
• 单一同位素质量: 422.19723516
• SMILES: C1(C(=O)OCC)(Cc2c(Cl)cccc2)CCN(C(=O)CCN2CCOCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCN1CCOCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C22H31ClN2O4/c1-2-29-21(27)22(17-18-5-3-4-6-19(18)23)8-11-25(12-9-22)20(26)7-10-24-13-15-28-16-14-24/h3-6H,2,7-17H2,1H3
• InChIKey: TXOTXGXOMAWTBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0014919
• LogD (pH = 7.4): 2.4526849
• Log P: 2.6413188
• 摩尔折射率: 113.3636 cm^3
• 极化性: 44.418777 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: 2.98
• LOG S: -1.42
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6