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

• ChemBase编号: 744631
• 分子式: C25H33NO2S
• 平均质量: 411.60002
• 单一同位素质量: 411.2232003
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C25H33NO2S/c1-24(2,28)16-13-22-11-12-23(29-22)18-26-17-7-15-25(19-26,20-27)14-6-10-21-8-4-3-5-9-21/h3-5,8-9,11-12,27-28H,6-7,10,14-15,17-20H2,1-2H3
• InChIKey: YGFJQMYXLGHSQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.633275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1731727
• LogD (pH = 7.4): 3.899072
• Log P: 5.1436877
• 摩尔折射率: 119.4639 cm^3
• 极化性: 47.061848 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.86
• LOG S: -5.85
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 9