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

• ChemBase编号: 349798
• 分子式: C20H22ClF2NO
• 平均质量: 365.8445864
• 单一同位素质量: 365.13579845
• SMILES: N1(Cc2cc(c(cc2)F)F)CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(c(c1)F)F)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H22ClF2NO/c21-17-4-1-15(2-5-17)12-20(14-25)7-9-24(10-8-20)13-16-3-6-18(22)19(23)11-16/h1-6,11,25H,7-10,12-14H2
• InChIKey: WADJYDIPQORDGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3289607
• LogD (pH = 7.4): 4.0425806
• Log P: 4.539125
• 摩尔折射率: 97.4747 cm^3
• 极化性: 37.18524 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 4.57
• LOG S: -4.3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5