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

• ChemBase编号: 382054
• 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)Nc1c(SC)cccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)Nc1ccccc1SC
• InChI: InChI=1S/C24H30N2O4S/c1-3-29-22(27)24(15-18-30-19-9-5-4-6-10-19)13-16-26(17-14-24)23(28)25-20-11-7-8-12-21(20)31-2/h4-12H,3,13-18H2,1-2H3,(H,25,28)
• InChIKey: ANTDUQKBALZCIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.459962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4268484
• LogD (pH = 7.4): 4.426845
• Log P: 4.4268484
• 摩尔折射率: 125.3402 cm^3
• 极化性: 48.11474 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: -6.1
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6