[1-(2,5-dimethylbenzenesulfonyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 665793
• 分子式: C22H29NO4S
• 平均质量: 403.53496
• 单一同位素质量: 403.18172941
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)N1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1cc(C)ccc1C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H29NO4S/c1-17-4-5-18(2)21(14-17)28(25,26)23-12-10-22(16-24,11-13-23)15-19-6-8-20(27-3)9-7-19/h4-9,14,24H,10-13,15-16H2,1-3H3
• InChIKey: TUNKTAHYJCNVSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,5-dimethylbenzenesulfonyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• IUPAC传统名: [1-(2,5-dimethylbenzenesulfonyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-[(2,5-dimethylphenyl)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): 3.630834
• LogD (pH = 7.4): 3.630834
• Log P: 3.630834
• 摩尔折射率: 112.1913 cm^3
• 极化性: 43.9462 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: 3.92
• LOG S: -3.88
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4