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

• ChemBase编号: 368140
• 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)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C25H31FN2O2S/c1-25(2,30)14-11-22-8-9-23(31-22)18-28-15-12-19(13-16-28)5-10-24(29)27-17-20-3-6-21(26)7-4-20/h3-4,6-9,19,30H,5,10,12-13,15-18H2,1-2H3,(H,27,29)
• InChIKey: OIDLWKJQEGTDJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.62752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2578825
• LogD (pH = 7.4): 2.928376
• Log P: 4.3537984
• 摩尔折射率: 121.8854 cm^3
• 极化性: 47.37631 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -6.46
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 9