1-(3-fluoro-4-methylbenzenesulfonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 338863
• 分子式: C18H21FN2O3S
• 平均质量: 364.4343432
• 单一同位素质量: 364.12569176
• SMILES: S(=O)(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1cc(c(cc1)C)F
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)S(=O)(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C18H21FN2O3S/c1-13-3-6-17(20-12-13)18(22)7-9-21(10-8-18)25(23,24)15-5-4-14(2)16(19)11-15/h3-6,11-12,22H,7-10H2,1-2H3
• InChIKey: SLWQLBNZGGSXOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-4-methylbenzenesulfonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(3-fluoro-4-methylbenzenesulfonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(3-fluoro-4-methylphenyl)sulfonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.394278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.21207
• LogD (pH = 7.4): 2.3289194
• Log P: 2.3306527
• 摩尔折射率: 94.0057 cm^3
• 极化性: 36.627987 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.21
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 2