{1-[(2,5-dimethylthiophen-3-yl)sulfonyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 863719
• 分子式: C20H27NO4S2
• 平均质量: 409.56268
• 单一同位素质量: 409.13815035
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1cc(sc1C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H27NO4S2/c1-15-12-19(16(2)26-15)27(23,24)21-10-8-20(14-22,9-11-21)13-17-4-6-18(25-3)7-5-17/h4-7,12,22H,8-11,13-14H2,1-3H3
• InChIKey: KFOQRAIMUKBXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,5-dimethylthiophen-3-yl)sulfonyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: [1-(2,5-dimethylthiophen-3-ylsulfonyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-[(2,5-dimethyl-3-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): 3.6761549
• LogD (pH = 7.4): 3.6761549
• Log P: 3.6761549
• 摩尔折射率: 109.3273 cm^3
• 极化性: 42.642643 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: 3.64
• LOG S: -4.07
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4