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

• ChemBase编号: 365071
• 分子式: C19H27NO2
• 平均质量: 301.42318
• 单一同位素质量: 301.20417911
• SMILES: C(#Cc1ccc(CN2CCC(CC2)COC)cc1)C(O)(C)C
• Canonical SMILES: COCC1CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C19H27NO2/c1-19(2,21)11-8-16-4-6-17(7-5-16)14-20-12-9-18(10-13-20)15-22-3/h4-7,18,21H,9-10,12-15H2,1-3H3
• InChIKey: OYIOOYYBDJZTFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4168656
• LogD (pH = 7.4): 1.2133963
• Log P: 2.7400753
• 摩尔折射率: 89.399 cm^3
• 极化性: 35.278328 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -2.97
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6