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

• ChemBase编号: 860638
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: n1c(cc(c2c1cccc2)O)CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C25H30N2O2/c28-19-25(12-6-9-20-7-2-1-3-8-20)13-15-27(16-14-25)18-21-17-24(29)22-10-4-5-11-23(22)26-21/h1-5,7-8,10-11,17,28H,6,9,12-16,18-19H2,(H,26,29)
• InChIKey: TYBOXTNFKYIUAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 2-{[4-(hydroxymethyl)-4-(3-phenylpropyl)-1-piperidinyl]methyl}-4-quinolinol

理论计算性质

JChem

• Acid pKa: 10.048819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5462792
• LogD (pH = 7.4): 4.1435795
• Log P: 4.474375
• 摩尔折射率: 116.8191 cm^3
• 极化性: 46.961586 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.87
• LOG S: -4.37
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7