[1-(2-methoxy-5-methylbenzenesulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 650301
• 分子式: C22H26F3NO4S
• 平均质量: 457.5063496
• 单一同位素质量: 457.15346398
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1cc(C)ccc1OC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H26F3NO4S/c1-16-6-7-19(30-2)20(12-16)31(28,29)26-10-8-21(15-27,9-11-26)14-17-4-3-5-18(13-17)22(23,24)25/h3-7,12-13,27H,8-11,14-15H2,1-2H3
• InChIKey: DFLGRPNSNWIEPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methoxy-5-methylbenzenesulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(2-methoxy-5-methylbenzenesulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-[(2-methoxy-5-methylphenyl)sulfonyl]-4-[3-(trifluoromethyl)benzyl]-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): 3.9952612
• LogD (pH = 7.4): 3.9952612
• Log P: 3.9952612
• 摩尔折射率: 113.1238 cm^3
• 极化性: 43.278164 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: 4.07
• LOG S: -5.43
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4