ethyl 4-[(3-methoxyphenyl)methyl]-1-[1-(methylsulfanyl)propan-2-yl]piperidine-4-carboxylate

• ChemBase编号: 727197
• 分子式: C20H31NO3S
• 平均质量: 365.53004
• 单一同位素质量: 365.20246486
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(CC1)C(CSC)C
• Canonical SMILES: CSCC(N1CCC(CC1)(Cc1cccc(c1)OC)C(=O)OCC)C
• InChI: InChI=1S/C20H31NO3S/c1-5-24-19(22)20(14-17-7-6-8-18(13-17)23-3)9-11-21(12-10-20)16(2)15-25-4/h6-8,13,16H,5,9-12,14-15H2,1-4H3
• InChIKey: RGRSELDJZVDIAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[1-(methylsulfanyl)propan-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[1-(methylsulfanyl)propan-2-yl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1-[1-methyl-2-(methylthio)ethyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8743481
• LogD (pH = 7.4): 2.555104
• Log P: 3.951642
• 摩尔折射率: 105.0926 cm^3
• 极化性: 41.40849 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 3.79
• LOG S: -2.96
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5