1-{1-[(7-hydroxyquinolin-3-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 558624
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2cc3c(nc2)cc(cc3)O)CC1
• Canonical SMILES: Oc1ccc2c(c1)ncc(c2)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C19H23N3O2/c23-17-4-3-15-10-14(12-20-18(15)11-17)13-21-8-5-16(6-9-21)22-7-1-2-19(22)24/h3-4,10-12,16,23H,1-2,5-9,13H2
• InChIKey: ZMOOQOXSDXOYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(7-hydroxyquinolin-3-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(7-hydroxyquinolin-3-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[(7-hydroxyquinolin-3-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 8.893681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3978887
• LogD (pH = 7.4): 0.35800153
• Log P: 0.76053256
• 摩尔折射率: 93.1205 cm^3
• 极化性: 37.24175 Å^3
• 极化表面积: 56.67 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: 1.39
• LOG S: -2.18
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3