3-{1-[(6-ethoxyquinolin-2-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 792280
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: n1c2c(cc(cc2)OCC)ccc1CN1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C24H33N3O2/c1-2-29-22-10-11-23-20(16-22)8-9-21(25-23)18-26-13-5-6-19(17-26)7-12-24(28)27-14-3-4-15-27/h8-11,16,19H,2-7,12-15,17-18H2,1H3
• InChIKey: RXYMAYUGWFKFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(6-ethoxyquinolin-2-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(6-ethoxyquinolin-2-yl)methyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 6-ethoxy-2-({3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72905755
• LogD (pH = 7.4): 2.4916527
• Log P: 3.1833472
• 摩尔折射率: 115.8492 cm^3
• 极化性: 46.54143 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.61
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5