ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(methylsulfanyl)benzoyl]piperidine-4-carboxylate

• ChemBase编号: 549557
• 分子式: C24H29NO4S
• 平均质量: 427.55636
• 单一同位素质量: 427.18172941
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccccc1SC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H29NO4S/c1-4-29-23(27)24(17-18-9-11-19(28-2)12-10-18)13-15-25(16-14-24)22(26)20-7-5-6-8-21(20)30-3/h5-12H,4,13-17H2,1-3H3
• InChIKey: VUKOZPOEOHXNRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4519835
• LogD (pH = 7.4): 4.451984
• Log P: 4.451984
• 摩尔折射率: 121.2485 cm^3
• 极化性: 46.76954 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: 3.85
• LOG S: -4.35
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4