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

• ChemBase编号: 428787
• 分子式: C23H26FNO3S
• 平均质量: 415.5208432
• 单一同位素质量: 415.16174292
• SMILES: c1(C(=O)C2CN(Cc3sc(C#CC(O)(C)C)cc3)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C)F
• InChI: InChI=1S/C23H26FNO3S/c1-23(2,27)11-10-18-7-8-19(29-18)15-25-12-4-5-16(14-25)22(26)20-13-17(24)6-9-21(20)28-3/h6-9,13,16,27H,4-5,12,14-15H2,1-3H3
• InChIKey: ZBJVBMWQPLDUEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: (5-fluoro-2-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: 13.646079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.299033
• LogD (pH = 7.4): 3.9532084
• Log P: 4.3318973
• 摩尔折射率: 111.5041 cm^3
• 极化性: 43.23493 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: 3.7
• LOG S: -5.63
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6