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

• ChemBase编号: 731753
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: N1(CC(O)(CO)CCC1)Cc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)(O)CO
• InChI: InChI=1S/C17H23NO3/c19-11-2-1-4-15-5-7-16(8-6-15)12-18-10-3-9-17(21,13-18)14-20/h5-8,19-21H,2-3,9-14H2
• InChIKey: WCGSFOPZNMYZGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 81.4889 cm^3
• 极化性: 32.12857 Å^3
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.571096
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9536667
• LogD (pH = 7.4): -0.20185335
• Log P: 0.91892725

Provided by Chembridge

• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 0.99
• LOG S: -1.15