{4-[(3-fluorophenyl)methyl]-1-methanesulfonylpiperidin-4-yl}methanol

• ChemBase编号: 559754
• 分子式: C14H20FNO3S
• 平均质量: 301.3769032
• 单一同位素质量: 301.11479273
• SMILES: S(=O)(=O)(N1CCC(Cc2cc(F)ccc2)(CC1)CO)C
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)C)Cc1cccc(c1)F
• InChI: InChI=1S/C14H20FNO3S/c1-20(18,19)16-7-5-14(11-17,6-8-16)10-12-3-2-4-13(15)9-12/h2-4,9,17H,5-8,10-11H2,1H3
• InChIKey: BQHYNZHXXALADP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-fluorophenyl)methyl]-1-methanesulfonylpiperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-fluorophenyl)methyl]-1-methanesulfonylpiperidin-4-yl}methanol
• 别名: [4-(3-fluorobenzyl)-1-(methylsulfonyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7898384
• LogD (pH = 7.4): 0.7898384
• Log P: 0.7898384
• 摩尔折射率: 75.7131 cm^3
• 极化性: 29.909872 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.65
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3