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

• ChemBase编号: 770046
• 分子式: C25H30F3NO2
• 平均质量: 433.5064096
• 单一同位素质量: 433.22286387
• SMILES: C(c1cc(CC2(CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccc(cc1)C(C)(C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H30F3NO2/c1-23(2,3)20-9-7-19(8-10-20)22(31)29-13-11-24(17-30,12-14-29)16-18-5-4-6-21(15-18)25(26,27)28/h4-10,15,30H,11-14,16-17H2,1-3H3
• InChIKey: ANNFWEUFNXGGFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-tert-butylbenzoyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(4-tert-butylbenzoyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(4-tert-butylbenzoyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0949135
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.429177
• LogD (pH = 7.4): 5.429177
• Log P: 5.429177
• 摩尔折射率: 117.2058 cm^3
• 极化性: 43.706425 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.98
• LOG S: -6.82
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5