4-(4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 631915
• 分子式: C27H33NO3
• 平均质量: 419.55582
• 单一同位素质量: 419.24604392
• SMILES: c1(C(=O)C2CN(Cc3ccc(C#CC(O)(C)C)cc3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C27H33NO3/c1-19-15-24(16-20(2)26(19)31-5)25(29)23-7-6-14-28(18-23)17-22-10-8-21(9-11-22)12-13-27(3,4)30/h8-11,15-16,23,30H,6-7,14,17-18H2,1-5H3
• InChIKey: TZRKAGNRPCWIRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: {1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-3-piperidinyl}(4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 13.715556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5458777
• LogD (pH = 7.4): 4.3199525
• Log P: 5.1707172
• 摩尔折射率: 124.6961 cm^3
• 极化性: 48.441444 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -6.36
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6