ethyl 1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 851102
• 分子式: C22H28ClN3O3
• 平均质量: 417.92902
• 单一同位素质量: 417.18191945
• SMILES: C1(C(=O)OCC)(CN(Cc2cnc(nc2)c2ccc(cc2)Cl)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cnc(nc1)c1ccc(cc1)Cl)C(=O)OCC
• InChI: InChI=1S/C22H28ClN3O3/c1-3-29-21(27)22(10-12-28-2)9-4-11-26(16-22)15-17-13-24-20(25-14-17)18-5-7-19(23)8-6-18/h5-8,13-14H,3-4,9-12,15-16H2,1-2H3
• InChIKey: IWZVUVQMWNURHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-{[2-(4-chlorophenyl)-5-pyrimidinyl]methyl}-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.99818474
• LogD (pH = 7.4): 2.7899127
• Log P: 3.7102945
• 摩尔折射率: 125.0084 cm^3
• 极化性: 45.032555 Å^3
• 极化表面积: 64.55 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: 4.0
• LOG S: -3.49
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6