[1-(1-methylcyclopropanecarbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 698069
• 分子式: C19H24F3NO2
• 平均质量: 355.3945696
• 单一同位素质量: 355.17591367
• SMILES: C1(C(=O)N2CCC(Cc3cc(C(F)(F)F)ccc3)(CC2)CO)(CC1)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C1(C)CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3NO2/c1-17(5-6-17)16(25)23-9-7-18(13-24,8-10-23)12-14-3-2-4-15(11-14)19(20,21)22/h2-4,11,24H,5-10,12-13H2,1H3
• InChIKey: UKTGJQUTMWFHOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-methylcyclopropanecarbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(1-methylcyclopropanecarbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-[(1-methylcyclopropyl)carbonyl]-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): 3.3657558
• LogD (pH = 7.4): 3.3657565
• Log P: 3.3657568
• 摩尔折射率: 89.7696 cm^3
• 极化性: 33.778046 Å^3
• 极化表面积: 40.54 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: 2.21
• LOG S: -3.94
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4