1-[(2,6-dimethoxyphenyl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 364181
• 分子式: C22H27NO3S
• 平均质量: 385.51968
• 单一同位素质量: 385.17116473
• SMILES: c1(CN2CC(C(=O)c3c(SC)cccc3)CCC2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)C(=O)c1ccccc1SC)OC
• InChI: InChI=1S/C22H27NO3S/c1-25-19-10-6-11-20(26-2)18(19)15-23-13-7-8-16(14-23)22(24)17-9-4-5-12-21(17)27-3/h4-6,9-12,16H,7-8,13-15H2,1-3H3
• InChIKey: VUPZYWWTUXURLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-dimethoxyphenyl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-[(2,6-dimethoxyphenyl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: [1-(2,6-dimethoxybenzyl)-3-piperidinyl][2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.190086
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5942976
• LogD (pH = 7.4): 4.0305223
• Log P: 4.2107744
• 摩尔折射率: 112.331 cm^3
• 极化性: 43.58847 Å^3
• 极化表面积: 38.77 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: 4.8
• LOG S: -3.59
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4