ethyl 1-[1-(methylsulfanyl)propan-2-yl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 379329
• 分子式: C20H31NO2S
• 平均质量: 349.53064
• 单一同位素质量: 349.20755024
• SMILES: N1(CCC(C(=O)OCC)(CC1)CCc1ccccc1)C(CSC)C
• Canonical SMILES: CSCC(N1CCC(CC1)(CCc1ccccc1)C(=O)OCC)C
• InChI: InChI=1S/C20H31NO2S/c1-4-23-19(22)20(11-10-18-8-6-5-7-9-18)12-14-21(15-13-20)17(2)16-24-3/h5-9,17H,4,10-16H2,1-3H3
• InChIKey: BMTXMHDMHDVELH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(methylsulfanyl)propan-2-yl]-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[1-(methylsulfanyl)propan-2-yl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[1-methyl-2-(methylthio)ethyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4432701
• LogD (pH = 7.4): 3.105052
• Log P: 4.553882
• 摩尔折射率: 103.2304 cm^3
• 极化性: 40.745434 Å^3
• 极化表面积: 29.54 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: 3
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.06
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6