ethyl 4-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}piperidine-1-carboxylate

• ChemBase编号: 654822
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(C(=O)OCC)CCC(N2CC(Cc3c(Cl)cccc3)OCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOC(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H27ClN2O3/c1-2-24-19(23)21-9-7-16(8-10-21)22-11-12-25-17(14-22)13-15-5-3-4-6-18(15)20/h3-6,16-17H,2,7-14H2,1H3
• InChIKey: YJMLJLTWKWAXPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5835036
• LogD (pH = 7.4): 2.7860258
• Log P: 2.8784146
• 摩尔折射率: 98.9997 cm^3
• 极化性: 38.733284 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.34
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3