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

• ChemBase编号: 361917
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: C1(C(=O)OCC)(Cc2c(C)cccc2)CN(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(nc1)SC)Cc1ccccc1C
• InChI: InChI=1S/C22H29N3O2S/c1-4-27-20(26)22(12-19-9-6-5-8-17(19)2)10-7-11-25(16-22)15-18-13-23-21(28-3)24-14-18/h5-6,8-9,13-14H,4,7,10-12,15-16H2,1-3H3
• InChIKey: AOKLKSZZLUNISD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4045062
• LogD (pH = 7.4): 4.1343923
• Log P: 4.677664
• 摩尔折射率: 115.9537 cm^3
• 极化性: 44.790607 Å^3
• 极化表面积: 55.32 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: 4.63
• LOG S: -3.69
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5