ethyl 1-{[3-(methylsulfanyl)phenyl]carbamoyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 785842
• 分子式: C24H30N2O4S
• 平均质量: 442.571
• 单一同位素质量: 442.19262845
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)Nc1cc(SC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C24H30N2O4S/c1-3-29-22(27)24(14-17-30-20-9-5-4-6-10-20)12-15-26(16-13-24)23(28)25-19-8-7-11-21(18-19)31-2/h4-11,18H,3,12-17H2,1-2H3,(H,25,28)
• InChIKey: RMDUBVQDENRTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[3-(methylsulfanyl)phenyl]carbamoyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[3-(methylsulfanyl)phenyl]carbamoyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-({[3-(methylthio)phenyl]amino}carbonyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.197971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4268484
• LogD (pH = 7.4): 4.426848
• Log P: 4.4268484
• 摩尔折射率: 125.3402 cm^3
• 极化性: 48.111084 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -6.38
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6