ethyl 1-{[4-(methylsulfanyl)phenyl]carbamoyl}-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 424942
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCc1ccccc1)Nc1ccc(SC)cc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)Nc1ccc(cc1)SC
• InChI: InChI=1S/C24H30N2O3S/c1-3-29-22(27)24(14-13-19-7-5-4-6-8-19)15-17-26(18-16-24)23(28)25-20-9-11-21(30-2)12-10-20/h4-12H,3,13-18H2,1-2H3,(H,25,28)
• InChIKey: VNXHDJQJHRJRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-(methylsulfanyl)phenyl]carbamoyl}-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[4-(methylsulfanyl)phenyl]carbamoyl}-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-({[4-(methylthio)phenyl]amino}carbonyl)-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.468607
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.107748
• LogD (pH = 7.4): 5.107748
• Log P: 5.107748
• 摩尔折射率: 123.8476 cm^3
• 极化性: 47.43018 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.26
• LOG S: -6.91
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5