ethyl 3-[(2-methylphenyl)methyl]-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 425995
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: C1(CN(C(=O)c2c(nccc2)SC)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccnc1SC)Cc1ccccc1C
• InChI: InChI=1S/C23H28N2O3S/c1-4-28-22(27)23(15-18-10-6-5-9-17(18)2)12-8-14-25(16-23)21(26)19-11-7-13-24-20(19)29-3/h5-7,9-11,13H,4,8,12,14-16H2,1-3H3
• InChIKey: PJICVWCEKPLESL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6554933
• LogD (pH = 7.4): 4.6557655
• Log P: 4.655769
• 摩尔折射率: 117.8291 cm^3
• 极化性: 45.137028 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -4.46
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4