N-(4-fluoro-2-methylphenyl)-3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 641205
• 分子式: C25H31FN2O2S
• 平均质量: 442.5892432
• 单一同位素质量: 442.20902746
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C25H31FN2O2S/c1-18-15-20(26)7-10-23(18)27-24(29)11-6-19-5-4-14-28(16-19)17-22-9-8-21(31-22)12-13-25(2,3)30/h7-10,15,19,30H,4-6,11,14,16-17H2,1-3H3,(H,27,29)
• InChIKey: FLSYLIURCYTTJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.606083
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.269472
• LogD (pH = 7.4): 3.9959369
• Log P: 5.238269
• 摩尔折射率: 123.7954 cm^3
• 极化性: 47.292313 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.57
• LOG S: -7.19
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8