(1-{[4-(difluoromethoxy)phenyl]methyl}-4-(2-phenylethyl)piperidin-4-yl)methanol

• ChemBase编号: 738140
• 分子式: C22H27F2NO2
• 平均质量: 375.4520864
• 单一同位素质量: 375.20098555
• SMILES: N1(Cc2ccc(OC(F)F)cc2)CCC(CCc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1)OC(F)F)CCc1ccccc1
• InChI: InChI=1S/C22H27F2NO2/c23-21(24)27-20-8-6-19(7-9-20)16-25-14-12-22(17-26,13-15-25)11-10-18-4-2-1-3-5-18/h1-9,21,26H,10-17H2
• InChIKey: QFHCSMRWEZDPFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-(difluoromethoxy)phenyl]methyl}-4-(2-phenylethyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[4-(difluoromethoxy)phenyl]methyl}-4-(2-phenylethyl)piperidin-4-yl)methanol
• 别名: [1-[4-(difluoromethoxy)benzyl]-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8550559
• LogD (pH = 7.4): 3.5673447
• Log P: 4.8633323
• 摩尔折射率: 103.3102 cm^3
• 极化性: 39.732937 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.53
• LOG S: -4.39
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7