2-methyl-4-(4-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}phenyl)but-3-yn-2-ol

• ChemBase编号: 325616
• 分子式: C25H24F3NO3
• 平均质量: 443.4581696
• 单一同位素质量: 443.17082829
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H24F3NO3/c1-24(2,32)13-12-17-8-10-18(11-9-17)23(31)29-14-4-6-20(16-29)22(30)19-5-3-7-21(15-19)25(26,27)28/h3,5,7-11,15,20,32H,4,6,14,16H2,1-2H3
• InChIKey: ONZOAWQVLOZGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}phenyl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(4-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}phenyl)but-3-yn-2-ol
• 别名: {1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 13.708392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5359898
• LogD (pH = 7.4): 4.5359898
• Log P: 4.5359898
• 摩尔折射率: 114.4533 cm^3
• 极化性: 42.867992 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -7.8
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5