ethyl 4-[(4-chlorophenyl)methyl]-1-{[4-(methylsulfanyl)phenyl]carbamoyl}piperidine-4-carboxylate

• ChemBase编号: 859704
• 分子式: C23H27ClN2O3S
• 平均质量: 446.99008
• 单一同位素质量: 446.14309141
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)Nc1ccc(SC)cc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccc(cc1)SC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H27ClN2O3S/c1-3-29-21(27)23(16-17-4-6-18(24)7-5-17)12-14-26(15-13-23)22(28)25-19-8-10-20(30-2)11-9-19/h4-11H,3,12-16H2,1-2H3,(H,25,28)
• InChIKey: ULYWDNBTKACSET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-{[4-(methylsulfanyl)phenyl]carbamoyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-{[4-(methylsulfanyl)phenyl]carbamoyl}piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-({[4-(methylthio)phenyl]amino}carbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.468605
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2672243
• LogD (pH = 7.4): 5.267224
• Log P: 5.2672243
• 摩尔折射率: 124.0514 cm^3
• 极化性: 47.45728 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.6
• LOG S: -6.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4