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

• ChemBase编号: 556554
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C19H22FN3O2/c20-15-6-5-13-9-14(19(25)21-17(13)10-15)11-22-7-8-23(18(24)12-22)16-3-1-2-4-16/h5-6,9-10,16H,1-4,7-8,11-12H2,(H,21,25)
• InChIKey: IXANEAQWINKFJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.096726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3273442
• LogD (pH = 7.4): 1.8517457
• Log P: 1.8649399
• 摩尔折射率: 95.4986 cm^3
• 极化性: 35.521767 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.16
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3