ethyl 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 755634
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: C1(C(=O)OCC)(CN(Cc2cnc(nc2)SC)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(nc1)SC)CCOc1ccccc1
• InChI: InChI=1S/C22H29N3O3S/c1-3-27-20(26)22(11-13-28-19-8-5-4-6-9-19)10-7-12-25(17-22)16-18-14-23-21(29-2)24-15-18/h4-6,8-9,14-15H,3,7,10-13,16-17H2,1-2H3
• InChIKey: VXVMWRDRPMYTAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9063985
• LogD (pH = 7.4): 3.5560782
• Log P: 3.9279115
• 摩尔折射率: 117.0061 cm^3
• 极化性: 45.54484 Å^3
• 极化表面积: 64.55 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: 6
• 质子供体: 0
• Log P: 4.39
• LOG S: -3.85
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7