4-(4-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase编号: 759233
• 分子式: C26H33NO2
• 平均质量: 391.54572
• 单一同位素质量: 391.2511293
• SMILES: C(#CCCO)c1ccc(CN2CCC(CC2)(CO)CCCc2ccccc2)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCC(CC1)(CO)CCCc1ccccc1
• InChI: InChI=1S/C26H33NO2/c28-20-5-4-9-24-11-13-25(14-12-24)21-27-18-16-26(22-29,17-19-27)15-6-10-23-7-2-1-3-8-23/h1-3,7-8,11-14,28-29H,5-6,10,15-22H2
• InChIKey: IGPODQPJDAZNGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.984152
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4262611
• LogD (pH = 7.4): 3.0898094
• Log P: 4.5339694
• 摩尔折射率: 118.6419 cm^3
• 极化性: 46.595715 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.04
• LOG S: -5.06
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 10