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

• ChemBase编号: 529540
• 分子式: C21H26ClN3O2S
• 平均质量: 419.96804
• 单一同位素质量: 419.14342577
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnc(nc1)SC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H26ClN3O2S/c1-3-27-19(26)21(12-16-4-6-18(22)7-5-16)8-10-25(11-9-21)15-17-13-23-20(28-2)24-14-17/h4-7,13-14H,3,8-12,15H2,1-2H3
• InChIKey: WVEIUXYDHYMMIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.122052
• LogD (pH = 7.4): 4.472409
• Log P: 4.6123796
• 摩尔折射率: 115.8713 cm^3
• 极化性: 44.890255 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: 4.11
• LOG S: -4.13
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5