2-[(3-methoxypyrrolidin-1-yl)methyl]-6-methylquinolin-4-ol

• ChemBase编号: 367397
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: c12c(nc(cc1O)CN1CC(CC1)OC)ccc(c2)C
• Canonical SMILES: COC1CCN(C1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H20N2O2/c1-11-3-4-15-14(7-11)16(19)8-12(17-15)9-18-6-5-13(10-18)20-2/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,17,19)
• InChIKey: QFAWMTSILXCHKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxypyrrolidin-1-yl)methyl]-6-methylquinolin-4-ol
• IUPAC传统名: 2-[(3-methoxypyrrolidin-1-yl)methyl]-6-methylquinolin-4-ol
• 别名: 2-[(3-methoxypyrrolidin-1-yl)methyl]-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.251938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5540903
• LogD (pH = 7.4): 2.04311
• Log P: 2.2648516
• 摩尔折射率: 78.632 cm^3
• 极化性: 31.864517 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -1.89
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3