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

• ChemBase编号: 354053
• 分子式: C26H33NO2
• 平均质量: 391.54572
• 单一同位素质量: 391.2511293
• SMILES: C(#Cc1ccc(CN2CCC(CCc3ccccc3)(CC2)CO)cc1)C(O)(C)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C)CCc1ccccc1
• InChI: InChI=1S/C26H33NO2/c1-25(2,29)14-12-23-8-10-24(11-9-23)20-27-18-16-26(21-28,17-19-27)15-13-22-6-4-3-5-7-22/h3-11,28-29H,13,15-21H2,1-2H3
• InChIKey: LDVPTIIUGHMDAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.698607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3843654
• LogD (pH = 7.4): 3.0443518
• Log P: 4.497891
• 摩尔折射率: 118.3429 cm^3
• 极化性: 46.595257 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: 3.69
• LOG S: -5.53
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 8