{3-[(2-methylphenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 598908
• 分子式: C20H25NO2S
• 平均质量: 343.483
• 单一同位素质量: 343.16060005
• SMILES: c1(C(=O)N2CC(Cc3c(C)cccc3)(CO)CCC2)sc(cc1)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(s1)C)Cc1ccccc1C
• InChI: InChI=1S/C20H25NO2S/c1-15-6-3-4-7-17(15)12-20(14-22)10-5-11-21(13-20)19(23)18-9-8-16(2)24-18/h3-4,6-9,22H,5,10-14H2,1-2H3
• InChIKey: PVZOYGWMHKPFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-methylphenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-methylphenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl}methanol
• 别名: {3-(2-methylbenzyl)-1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059602
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.234343
• LogD (pH = 7.4): 4.234343
• Log P: 4.234343
• 摩尔折射率: 99.3996 cm^3
• 极化性: 37.727314 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.61
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4