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

• ChemBase编号: 486678
• 分子式: C25H27NO3S
• 平均质量: 421.55178
• 单一同位素质量: 421.17116473
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C25H27NO3S/c1-25(2,29)15-14-18-10-12-19(13-11-18)24(28)26-16-6-7-20(17-26)23(27)21-8-4-5-9-22(21)30-3/h4-5,8-13,20,29H,6-7,16-17H2,1-3H3
• InChIKey: FNPOLYLRTAVKHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{3-[2-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}phenyl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(4-{3-[2-(methylsulfanyl)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}[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 13.707805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2863584
• LogD (pH = 7.4): 4.2863584
• Log P: 4.2863584
• 摩尔折射率: 121.2385 cm^3
• 极化性: 46.733757 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: 3.14
• LOG S: -7.1
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5