4-(5-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 406977
• 分子式: C23H27NO3S
• 平均质量: 397.53038
• 单一同位素质量: 397.17116473
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C23H27NO3S/c1-23(2,26)12-11-20-9-10-21(28-20)16-24-13-5-7-18(15-24)22(25)17-6-4-8-19(14-17)27-3/h4,6,8-10,14,18,26H,5,7,13,15-16H2,1-3H3
• InChIKey: RVZVJOBVWVHGMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: (1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-3-piperidinyl)(3-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 13.648544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8378708
• LogD (pH = 7.4): 3.5844347
• Log P: 4.189195
• 摩尔折射率: 111.2877 cm^3
• 极化性: 43.555843 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.79
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6