{3-[(2,4-difluorophenyl)methyl]-1-(3-phenylpropyl)piperidin-3-yl}methanol

• ChemBase编号: 389686
• 分子式: C22H27F2NO
• 平均质量: 359.4526864
• 单一同位素质量: 359.20607093
• SMILES: C1(Cc2c(cc(cc2)F)F)(CN(CCCc2ccccc2)CCC1)CO
• Canonical SMILES: OCC1(CCCN(C1)CCCc1ccccc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H27F2NO/c23-20-10-9-19(21(24)14-20)15-22(17-26)11-5-13-25(16-22)12-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-10,14,26H,4-5,8,11-13,15-17H2
• InChIKey: AEDZXCSGSXCFBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-(3-phenylpropyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-(3-phenylpropyl)piperidin-3-yl}methanol
• 别名: [3-(2,4-difluorobenzyl)-1-(3-phenylpropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060312
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6252786
• LogD (pH = 7.4): 3.2205212
• Log P: 4.824218
• 摩尔折射率: 101.8719 cm^3
• 极化性: 38.904243 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.21
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7