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

• ChemBase编号: 501904
• 分子式: C21H26FNO3S
• 平均质量: 391.4994432
• 单一同位素质量: 391.16174292
• SMILES: S(=O)(=O)(c1cc(ccc1C)F)N1CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1cc(F)ccc1C)CCc1ccccc1
• InChI: InChI=1S/C21H26FNO3S/c1-17-7-8-19(22)15-20(17)27(25,26)23-13-11-21(16-24,12-14-23)10-9-18-5-3-2-4-6-18/h2-8,15,24H,9-14,16H2,1H3
• InChIKey: SVALXOOLDUTHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-fluoro-2-methylbenzenesulfonyl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-fluoro-2-methylbenzenesulfonyl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• 别名: [1-[(5-fluoro-2-methylphenyl)sulfonyl]-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8623545
• LogD (pH = 7.4): 3.8623545
• Log P: 3.8623545
• 摩尔折射率: 105.5043 cm^3
• 极化性: 41.173637 Å^3
• 极化表面积: 57.61 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: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.67
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5