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

• ChemBase编号: 399777
• 分子式: C24H31NO2S
• 平均质量: 397.57344
• 单一同位素质量: 397.20755024
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C)CCc1ccccc1
• InChI: InChI=1S/C24H31NO2S/c1-23(2,27)14-12-21-9-10-22(28-21)17-25-16-6-13-24(18-25,19-26)15-11-20-7-4-3-5-8-20/h3-5,7-10,26-27H,6,11,13,15-19H2,1-2H3
• InChIKey: WMUAWBJEBZXFJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[3-(hydroxymethyl)-3-(2-phenylethyl)-1-piperidinyl]methyl}-2-thienyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.633255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7288643
• LogD (pH = 7.4): 3.4548495
• Log P: 4.699119
• 摩尔折射率: 114.8629 cm^3
• 极化性: 45.218117 Å^3
• 极化表面积: 43.7 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: 3.33
• LOG S: -5.59
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 8