ethyl 1-[3-(methylsulfanyl)propyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 513372
• 分子式: C20H31NO3S
• 平均质量: 365.53004
• 单一同位素质量: 365.20246486
• SMILES: C1(C(=O)OCC)(CCN(CC1)CCCSC)CCOc1ccccc1
• Canonical SMILES: CSCCCN1CCC(CC1)(CCOc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C20H31NO3S/c1-3-23-19(22)20(12-16-24-18-8-5-4-6-9-18)10-14-21(15-11-20)13-7-17-25-2/h4-6,8-9H,3,7,10-17H2,1-2H3
• InChIKey: OMLUYRVRBQUMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(methylsulfanyl)propyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(methylsulfanyl)propyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[3-(methylthio)propyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.578554
• LogD (pH = 7.4): 2.2503014
• Log P: 3.6722744
• 摩尔折射率: 105.0156 cm^3
• 极化性: 41.410713 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.8
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8