3-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}quinolin-7-ol

• ChemBase编号: 734015
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(CN(Cc2cc3c(nc2)cc(cc3)O)CC1)(CN1CCCCC1)O
• Canonical SMILES: Oc1ccc2c(c1)ncc(c2)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C20H27N3O2/c24-18-5-4-17-10-16(12-21-19(17)11-18)13-23-9-6-20(25,15-23)14-22-7-2-1-3-8-22/h4-5,10-12,24-25H,1-3,6-9,13-15H2
• InChIKey: DFVSGMUPDVAHHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}quinolin-7-ol
• IUPAC传统名: 3-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}quinolin-7-ol
• 别名: 3-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}quinolin-7-ol

理论计算性质

JChem

• Acid pKa: 8.726993
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0827854
• LogD (pH = 7.4): -0.58227533
• Log P: 0.6529972
• 摩尔折射率: 99.4125 cm^3
• 极化性: 40.03582 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.2
• LOG S: -1.98
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4