ethyl 3-[(3-methoxyphenyl)methyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxylate

• ChemBase编号: 316556
• 分子式: C19H27NO4S
• 平均质量: 365.48698
• 单一同位素质量: 365.16607935
• SMILES: C1(CN(C(=O)CSC)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)(Cc1cccc(c1)OC)C(=O)OCC
• InChI: InChI=1S/C19H27NO4S/c1-4-24-18(22)19(12-15-7-5-8-16(11-15)23-2)9-6-10-20(14-19)17(21)13-25-3/h5,7-8,11H,4,6,9-10,12-14H2,1-3H3
• InChIKey: CFQIOAACUQIPEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7390742
• LogD (pH = 7.4): 2.7390742
• Log P: 2.7390742
• 摩尔折射率: 100.1453 cm^3
• 极化性: 39.259518 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.39
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4