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

• ChemBase编号: 682306
• 分子式: C21H26ClN3O2S
• 平均质量: 419.96804
• 单一同位素质量: 419.14342577
• SMILES: C1(C(=O)OCC)(CN(Cc2cnc(nc2)SC)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(nc1)SC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H26ClN3O2S/c1-3-27-19(26)21(11-16-6-4-7-18(22)10-16)8-5-9-25(15-21)14-17-12-23-20(28-2)24-13-17/h4,6-7,10,12-13H,3,5,8-9,11,14-15H2,1-2H3
• InChIKey: PWDPXRMIFYUDJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-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): 2.5915353
• LogD (pH = 7.4): 4.2955003
• Log P: 4.768287
• 摩尔折射率: 115.7173 cm^3
• 极化性: 44.89066 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: 4.89
• LOG S: -4.03
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5