ethyl 3-[(2,4-difluorophenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 858713
• 分子式: C21H25F2N3O2S
• 平均质量: 421.5039064
• 单一同位素质量: 421.1635545
• SMILES: C1(C(=O)OCC)(Cc2c(cc(cc2)F)F)CN(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(nc1)SC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H25F2N3O2S/c1-3-28-19(27)21(10-16-5-6-17(22)9-18(16)23)7-4-8-26(14-21)13-15-11-24-20(29-2)25-12-15/h5-6,9,11-12H,3-4,7-8,10,13-14H2,1-2H3
• InChIKey: BGBMPEIEYACYKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-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): 2.7181365
• LogD (pH = 7.4): 4.2251143
• Log P: 4.4496465
• 摩尔折射率: 111.3453 cm^3
• 极化性: 42.390995 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: 4.47
• LOG S: -3.94
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5