4-{4-[3-(4-tert-butylbenzoyl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 829665
• 分子式: C28H33NO3
• 平均质量: 431.56652
• 单一同位素质量: 431.24604392
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H33NO3/c1-27(2,3)24-14-12-21(13-15-24)25(30)23-7-6-18-29(19-23)26(31)22-10-8-20(9-11-22)16-17-28(4,5)32/h8-15,23,32H,6-7,18-19H2,1-5H3
• InChIKey: MQLSPKSPKDFRGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.708917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.2031975
• LogD (pH = 7.4): 5.2031975
• Log P: 5.2031975
• 摩尔折射率: 127.1455 cm^3
• 极化性: 49.138363 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.3
• LOG S: -7.86
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6