{2-[4-(4-methoxyphenoxy)piperidin-1-yl]-7-methylquinolin-3-yl}methanol

• ChemBase编号: 323529
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(nc2c(cc1CO)ccc(c2)C)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: OCc1cc2ccc(cc2nc1N1CCC(CC1)Oc1ccc(cc1)OC)C
• InChI: InChI=1S/C23H26N2O3/c1-16-3-4-17-14-18(15-26)23(24-22(17)13-16)25-11-9-21(10-12-25)28-20-7-5-19(27-2)6-8-20/h3-8,13-14,21,26H,9-12,15H2,1-2H3
• InChIKey: QYQARKMHNPBJBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(4-methoxyphenoxy)piperidin-1-yl]-7-methylquinolin-3-yl}methanol
• IUPAC传统名: {2-[4-(4-methoxyphenoxy)piperidin-1-yl]-7-methylquinolin-3-yl}methanol
• 别名: {2-[4-(4-methoxyphenoxy)-1-piperidinyl]-7-methyl-3-quinolinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.6796465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6116467
• LogD (pH = 7.4): 4.0634665
• Log P: 4.074013
• 摩尔折射率: 111.0259 cm^3
• 极化性: 43.57775 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.15
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5