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

• ChemBase编号: 784921
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C1(C(=O)OCC)(CN(Cc2cnc(nc2)SC)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(nc1)SC)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O2S/c1-3-26-19(25)21(12-17-8-5-4-6-9-17)10-7-11-24(16-21)15-18-13-22-20(27-2)23-14-18/h4-6,8-9,13-14H,3,7,10-12,15-16H2,1-2H3
• InChIKey: YGERWGCRTDMCIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-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): 1.8877509
• LogD (pH = 7.4): 3.6184275
• Log P: 4.1642423
• 摩尔折射率: 110.9125 cm^3
• 极化性: 43.025616 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: 4.18
• LOG S: -3.4
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5