3-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 691558
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C20H25N3O3/c1-26-17-7-6-14-10-15(20(25)21-18(14)11-17)12-22-8-9-23(19(24)13-22)16-4-2-3-5-16/h6-7,10-11,16H,2-5,8-9,12-13H2,1H3,(H,21,25)
• InChIKey: TZADUYAVSSJJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
• 别名: 3-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97752756
• LogD (pH = 7.4): 1.5491693
• Log P: 1.5645667
• 摩尔折射率: 101.7454 cm^3
• 极化性: 38.365047 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.11
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4