[1-(5-fluoro-2-methylbenzenesulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol

• ChemBase编号: 729350
• 分子式: C17H26FNO4S
• 平均质量: 359.4560432
• 单一同位素质量: 359.15665754
• SMILES: S(=O)(=O)(N1CC(CO)(CCC1)CCCOC)c1cc(ccc1C)F
• Canonical SMILES: COCCCC1(CO)CCCN(C1)S(=O)(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C17H26FNO4S/c1-14-5-6-15(18)11-16(14)24(21,22)19-9-3-7-17(12-19,13-20)8-4-10-23-2/h5-6,11,20H,3-4,7-10,12-13H2,1-2H3
• InChIKey: PVIYRJXNAKTVEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-fluoro-2-methylbenzenesulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(5-fluoro-2-methylbenzenesulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol
• 别名: [1-[(5-fluoro-2-methylphenyl)sulfonyl]-3-(3-methoxypropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.0687475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.090906
• LogD (pH = 7.4): 2.090906
• Log P: 2.090906
• 摩尔折射率: 91.9352 cm^3
• 极化性: 36.09567 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.82
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6