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

• ChemBase编号: 820323
• 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)CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C25H33NO2S/c1-24(2,28)14-12-22-10-11-23(29-22)19-26-17-15-25(20-27,16-18-26)13-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-11,27-28H,6,9,13,15-20H2,1-2H3
• InChIKey: JUMLNHMYQOKEQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.634486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0460556
• LogD (pH = 7.4): 3.780877
• Log P: 4.9877806
• 摩尔折射率: 119.6179 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.86
• LOG S: -6.15
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 9