{4-[(4-methoxyphenyl)methyl]-1-[(3-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}methanol

• ChemBase编号: 662021
• 分子式: C19H25NO4S2
• 平均质量: 395.5361
• 单一同位素质量: 395.12250029
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1sccc1C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H25NO4S2/c1-15-7-12-25-18(15)26(22,23)20-10-8-19(14-21,9-11-20)13-16-3-5-17(24-2)6-4-16/h3-7,12,21H,8-11,13-14H2,1-2H3
• InChIKey: PSNMXKKVBPYKTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methoxyphenyl)methyl]-1-[(3-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-methoxyphenyl)methyl]-1-(3-methylthiophen-2-ylsulfonyl)piperidin-4-yl}methanol
• 别名: {4-(4-methoxybenzyl)-1-[(3-methyl-2-thienyl)sulfonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0638506
• LogD (pH = 7.4): 3.0638506
• Log P: 3.0638506
• 摩尔折射率: 103.4158 cm^3
• 极化性: 40.8891 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.64
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4