1-{3-[({2-[3-(hydroxymethyl)piperidin-1-yl]-7-methoxyquinolin-3-yl}methyl)amino]propyl}pyrrolidin-2-one

• ChemBase编号: 837600
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(nc2c(cc1CNCCCN1C(=O)CCC1)ccc(c2)OC)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc(OC)ccc2cc1CNCCCN1CCCC1=O
• InChI: InChI=1S/C24H34N4O3/c1-31-21-8-7-19-13-20(15-25-9-4-12-27-10-3-6-23(27)30)24(26-22(19)14-21)28-11-2-5-18(16-28)17-29/h7-8,13-14,18,25,29H,2-6,9-12,15-17H2,1H3
• InChIKey: YFSLUOMUZSQTTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({2-[3-(hydroxymethyl)piperidin-1-yl]-7-methoxyquinolin-3-yl}methyl)amino]propyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[({2-[3-(hydroxymethyl)piperidin-1-yl]-7-methoxyquinolin-3-yl}methyl)amino]propyl}pyrrolidin-2-one
• 别名: 1-{3-[({2-[3-(hydroxymethyl)-1-piperidinyl]-7-methoxy-3-quinolinyl}methyl)amino]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5234847
• LogD (pH = 7.4): -0.11366674
• Log P: 1.5867981
• 摩尔折射率: 122.9271 cm^3
• 极化性: 48.26731 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.23
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 8