[1-(5-fluoro-2-methylbenzenesulfonyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 855125
• 分子式: C21H26FNO4S
• 平均质量: 407.4988432
• 单一同位素质量: 407.15665754
• SMILES: S(=O)(=O)(c1cc(ccc1C)F)N1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1cc(F)ccc1C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H26FNO4S/c1-16-3-6-18(22)13-20(16)28(25,26)23-11-9-21(15-24,10-12-23)14-17-4-7-19(27-2)8-5-17/h3-8,13,24H,9-12,14-15H2,1-2H3
• InChIKey: KWVJILRDCDXSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-fluoro-2-methylbenzenesulfonyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-fluoro-2-methylbenzenesulfonyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-[(5-fluoro-2-methylphenyl)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): 3.2601147
• LogD (pH = 7.4): 3.2601147
• Log P: 3.2601147
• 摩尔折射率: 107.3665 cm^3
• 极化性: 41.8729 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: 3.56
• LOG S: -3.75
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4