2-methyl-4-{4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 432414
• 分子式: C18H24F3NO2
• 平均质量: 343.3838696
• 单一同位素质量: 343.17591367
• SMILES: C(=O)(N1CCC(C(F)(F)F)CC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C18H24F3NO2/c1-17(2,24)10-7-13-3-5-14(6-4-13)16(23)22-11-8-15(9-12-22)18(19,20)21/h3-6,15,24H,7-12H2,1-2H3
• InChIKey: XYNJQXRCOPOQFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[4-(trifluoromethyl)-1-piperidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3489494
• LogD (pH = 7.4): 3.3489497
• Log P: 3.3489497
• 摩尔折射率: 87.7072 cm^3
• 极化性: 32.47305 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: 2.01
• LOG S: -3.42
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5