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

• ChemBase编号: 603894
• 分子式: C24H29FN2O2S
• 平均质量: 428.5626632
• 单一同位素质量: 428.1933774
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C24H29FN2O2S/c1-24(2,29)14-13-19-10-11-20(30-19)17-27-15-5-6-18(16-27)9-12-23(28)26-22-8-4-3-7-21(22)25/h3-4,7-8,10-11,18,29H,5-6,9,12,15-17H2,1-2H3,(H,26,28)
• InChIKey: CHNDWBVXUPYHJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(2-fluorophenyl)-3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)propanamide
• 别名: N-(2-fluorophenyl)-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: 11.965519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.756053
• LogD (pH = 7.4): 3.4825084
• Log P: 4.724848
• 摩尔折射率: 118.7542 cm^3
• 极化性: 45.53024 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -6.67
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8