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

• ChemBase编号: 566842
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: n1c(cc(c2c1cccc2)O)CN1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(O)c2c(n1)cccc2)CCCc1ccccc1
• InChI: InChI=1S/C25H30N2O2/c28-19-25(13-6-10-20-8-2-1-3-9-20)14-7-15-27(18-25)17-21-16-24(29)22-11-4-5-12-23(22)26-21/h1-5,8-9,11-12,16,28H,6-7,10,13-15,17-19H2,(H,26,29)
• InChIKey: LRTIWCDLYPMVIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.050833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6719458
• LogD (pH = 7.4): 4.282478
• Log P: 4.6302824
• 摩尔折射率: 116.6651 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: -4.25
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7