2-methyl-4-(4-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenyl)but-3-yn-2-ol

• ChemBase编号: 622818
• 分子式: C23H27NO2S
• 平均质量: 381.53098
• 单一同位素质量: 381.17625011
• SMILES: c1(C(=O)C2CN(Cc3ccc(C#CC(O)(C)C)cc3)CCC2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C23H27NO2S/c1-17-11-14-27-22(17)21(25)20-5-4-13-24(16-20)15-19-8-6-18(7-9-19)10-12-23(2,3)26/h6-9,11,14,20,26H,4-5,13,15-16H2,1-3H3
• InChIKey: JPLCSPWCKWVUMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.710054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4746666
• LogD (pH = 7.4): 4.199668
• Log P: 4.7278485
• 摩尔折射率: 110.0816 cm^3
• 极化性: 42.804436 Å^3
• 极化表面积: 40.54 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: 3.93
• LOG S: -5.65
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6