[4-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)phenyl]methanol

• ChemBase编号: 440428
• 分子式: C22H24F3NO2
• 平均质量: 391.4266696
• 单一同位素质量: 391.17591367
• SMILES: N1(C(=O)c2ccc(cc2)CO)CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3NO2/c23-22(24,25)20-5-1-3-16(13-20)6-7-17-4-2-12-26(14-17)21(28)19-10-8-18(15-27)9-11-19/h1,3,5,8-11,13,17,27H,2,4,6-7,12,14-15H2
• InChIKey: KMOSUCPRKGRHLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)phenyl]methanol
• IUPAC传统名: [4-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)phenyl]methanol
• 别名: {4-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.8914795
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.620017
• LogD (pH = 7.4): 4.620017
• Log P: 4.620017
• 摩尔折射率: 103.63 cm^3
• 极化性: 38.288292 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.87
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6