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

• ChemBase编号: 490380
• 分子式: C18H23NO4S2
• 平均质量: 381.50952
• 单一同位素质量: 381.10685022
• SMILES: S(=O)(=O)(c1ccsc1)N1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1cscc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H23NO4S2/c1-23-16-4-2-15(3-5-16)12-18(14-20)7-9-19(10-8-18)25(21,22)17-6-11-24-13-17/h2-6,11,13,20H,7-10,12,14H2,1H3
• InChIKey: VTGUCIQKHNNIRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methoxyphenyl)methyl]-1-(thiophene-3-sulfonyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-methoxyphenyl)methyl]-1-(thiophene-3-sulfonyl)piperidin-4-yl}methanol
• 别名: [4-(4-methoxybenzyl)-1-(3-thienylsulfonyl)-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): 2.3844333
• LogD (pH = 7.4): 2.3844333
• Log P: 2.3844333
• 摩尔折射率: 99.2147 cm^3
• 极化性: 39.12872 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: 2.64
• LOG S: -3.41
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4