{4-[(3-fluorophenyl)methyl]-1-[(E)-2-phenylethenesulfonyl]piperidin-4-yl}methanol

• ChemBase编号: 540009
• 分子式: C21H24FNO3S
• 平均质量: 389.4835632
• 单一同位素质量: 389.14609285
• SMILES: S(=O)(=O)(N1CCC(Cc2cc(F)ccc2)(CC1)CO)/C=C/c1ccccc1
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)/C=C/c1ccccc1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H24FNO3S/c22-20-8-4-7-19(15-20)16-21(17-24)10-12-23(13-11-21)27(25,26)14-9-18-5-2-1-3-6-18/h1-9,14-15,24H,10-13,16-17H2/b14-9+
• InChIKey: JZVGICHZUTVHFE-NTEUORMPSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-fluorophenyl)methyl]-1-[(E)-2-phenylethenesulfonyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-fluorophenyl)methyl]-1-[(E)-2-phenylethenesulfonyl]piperidin-4-yl}methanol
• 别名: (4-(3-fluorobenzyl)-1-{[(E)-2-phenylvinyl]sulfonyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.094824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1253252
• LogD (pH = 7.4): 3.1253252
• Log P: 3.1253252
• 摩尔折射率: 105.6386 cm^3
• 极化性: 41.110104 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.8
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5