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

• ChemBase编号: 554205
• 分子式: C23H26FNO3S
• 平均质量: 415.5208432
• 单一同位素质量: 415.16174292
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C23H26FNO3S/c1-23(2,27)11-10-18-7-8-19(29-18)15-25-12-4-5-17(14-25)22(26)16-6-9-21(28-3)20(24)13-16/h6-9,13,17,27H,4-5,12,14-15H2,1-3H3
• InChIKey: ASPKKMIIHXZQBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.648729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0944483
• LogD (pH = 7.4): 3.815424
• Log P: 4.3318973
• 摩尔折射率: 111.5041 cm^3
• 极化性: 43.23286 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: 3.5
• LOG S: -5.47
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6