3-[2-(methylsulfanyl)benzoyl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine

• ChemBase编号: 795434
• 分子式: C23H29NO4S
• 平均质量: 415.54566
• 单一同位素质量: 415.18172941
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2c(cc(c(c2)OC)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCCC(C1)C(=O)c1ccccc1SC)OC
• InChI: InChI=1S/C23H29NO4S/c1-26-19-13-21(28-3)20(27-2)12-17(19)15-24-11-7-8-16(14-24)23(25)18-9-5-6-10-22(18)29-4/h5-6,9-10,12-13,16H,7-8,11,14-15H2,1-4H3
• InChIKey: MZPISNDHKBGTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(methylsulfanyl)benzoyl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-[2-(methylsulfanyl)benzoyl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• 别名: [2-(methylthio)phenyl][1-(2,4,5-trimethoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.19011
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5373333
• LogD (pH = 7.4): 3.9056616
• Log P: 4.053103
• 摩尔折射率: 118.7942 cm^3
• 极化性: 46.10105 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 4.44
• LOG S: -3.62
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4