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

• ChemBase编号: 388095
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(cc(c2c1cccc2)O)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(O)c2c(n1)cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H28N2O3/c1-29-20-7-4-6-18(12-20)14-24(17-27)10-5-11-26(16-24)15-19-13-23(28)21-8-2-3-9-22(21)25-19/h2-4,6-9,12-13,27H,5,10-11,14-17H2,1H3,(H,25,28)
• InChIKey: ZHTMNCMSWUCOJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.050296
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6329821
• LogD (pH = 7.4): 3.240138
• Log P: 3.583474
• 摩尔折射率: 113.9263 cm^3
• 极化性: 45.755898 Å^3
• 极化表面积: 65.82 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: 5
• 质子供体: 2
• Log P: 3.73
• LOG S: -3.16
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 5