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

• ChemBase编号: 683185
• 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(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)S(=O)(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C21H26FNO4S/c1-17-7-8-18(22)15-20(17)28(25,26)23-12-9-21(16-24,10-13-23)11-14-27-19-5-3-2-4-6-19/h2-8,15,24H,9-14,16H2,1H3
• InChIKey: PFIMXJCOGXHDCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1016445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.181455
• LogD (pH = 7.4): 3.181455
• Log P: 3.181455
• 摩尔折射率: 106.9969 cm^3
• 极化性: 41.949623 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: 3.59
• LOG S: -4.32
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6