1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 571668
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C1(c2ncc(cc2)C)(CCN(CC1)Cc1ccc(C#CCCO)cc1)O
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C22H26N2O2/c1-18-5-10-21(23-16-18)22(26)11-13-24(14-12-22)17-20-8-6-19(7-9-20)4-2-3-15-25/h5-10,16,25-26H,3,11-15,17H2,1H3
• InChIKey: UOXXEMVROMFGCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[4-(4-hydroxybut-1-yn-1-yl)benzyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.396518
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14494593
• LogD (pH = 7.4): 1.6359359
• Log P: 2.5576987
• 摩尔折射率: 102.5423 cm^3
• 极化性: 40.13423 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.01
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6