4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]butan-1-one

• ChemBase编号: 355965
• 分子式: C24H27ClF3NO2
• 平均质量: 453.9248896
• 单一同位素质量: 453.16824145
• SMILES: C(c1cc(CC2(CCN(C(=O)CCCc3ccc(Cl)cc3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCCc1ccc(cc1)Cl)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H27ClF3NO2/c25-21-9-7-18(8-10-21)3-2-6-22(31)29-13-11-23(17-30,12-14-29)16-19-4-1-5-20(15-19)24(26,27)28/h1,4-5,7-10,15,30H,2-3,6,11-14,16-17H2
• InChIKey: OXMFFHZHUAAXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]butan-1-one
• 别名: {1-[4-(4-chlorophenyl)butanoyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.3574677
• LogD (pH = 7.4): 5.357468
• Log P: 5.357468
• 摩尔折射率: 116.5981 cm^3
• 极化性: 44.082447 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.52
• LOG S: -6.58
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7