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

• ChemBase编号: 855243
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C24H31N3O2S/c1-24(2,29)12-9-21-6-7-22(30-21)18-27-14-10-19(11-15-27)5-8-23(28)26-17-20-4-3-13-25-16-20/h3-4,6-7,13,16,19,29H,5,8,10-11,14-15,17-18H2,1-2H3,(H,26,28)
• InChIKey: SJHVKIBBSLNUQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.641418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17503111
• LogD (pH = 7.4): 1.5669878
• Log P: 2.9934242
• 摩尔折射率: 119.5121 cm^3
• 极化性: 46.818172 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -5.4
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 9