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

• ChemBase编号: 439595
• 分子式: C27H35NO2
• 平均质量: 405.5723
• 单一同位素质量: 405.26677937
• SMILES: C(#Cc1ccc(CN2CCC(CC2)(CO)CCCc2ccccc2)cc1)C(O)(C)C
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C27H35NO2/c1-26(2,30)16-14-24-10-12-25(13-11-24)21-28-19-17-27(22-29,18-20-28)15-6-9-23-7-4-3-5-8-23/h3-5,7-8,10-13,29-30H,6,9,15,17-22H2,1-2H3
• InChIKey: FCDXKRGBNWQIAK-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)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[4-(hydroxymethyl)-4-(3-phenylpropyl)-1-piperidinyl]methyl}phenyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.698628
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8446106
• LogD (pH = 7.4): 3.51399
• Log P: 4.9424596
• 摩尔折射率: 122.9439 cm^3
• 极化性: 48.44128 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: 4.22
• LOG S: -5.99
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 9