{1-[(5-ethylthiophen-2-yl)sulfonyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 705441
• 分子式: C20H27NO4S2
• 平均质量: 409.56268
• 单一同位素质量: 409.13815035
• SMILES: S(=O)(=O)(c1sc(cc1)CC)N1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1ccc(s1)CC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H27NO4S2/c1-3-18-8-9-19(26-18)27(23,24)21-12-10-20(15-22,11-13-21)14-16-4-6-17(25-2)7-5-16/h4-9,22H,3,10-15H2,1-2H3
• InChIKey: FRBUUCFIOCRDHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-ethylthiophen-2-yl)sulfonyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: [1-(5-ethylthiophen-2-ylsulfonyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-[(5-ethyl-2-thienyl)sulfonyl]-4-(4-methoxybenzyl)-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): 3.6408587
• LogD (pH = 7.4): 3.6408587
• Log P: 3.6408587
• 摩尔折射率: 107.9549 cm^3
• 极化性: 42.728043 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.29
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4