ethyl 3-benzyl-1-{[3-(methylsulfanyl)phenyl]carbamoyl}piperidine-3-carboxylate

• ChemBase编号: 584648
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: C1(CN(C(=O)Nc2cc(SC)ccc2)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1cccc(c1)SC)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O3S/c1-3-28-21(26)23(16-18-9-5-4-6-10-18)13-8-14-25(17-23)22(27)24-19-11-7-12-20(15-19)29-2/h4-7,9-12,15H,3,8,13-14,16-17H2,1-2H3,(H,24,27)
• InChIKey: CGEDWYPQOBJNGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-{[3-(methylsulfanyl)phenyl]carbamoyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-{[3-(methylsulfanyl)phenyl]carbamoyl}piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-({[3-(methylthio)phenyl]amino}carbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.1920805
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.819087
• LogD (pH = 7.4): 4.819086
• Log P: 4.819087
• 摩尔折射率: 119.0926 cm^3
• 极化性: 45.589096 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.86
• LOG S: -6.71
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4