7-fluoro-4-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 503354
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(C(=O)N2CC(N3CCCC3)CCC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)N1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C19H22FN3O2/c20-13-5-6-15-16(11-18(24)21-17(15)10-13)19(25)23-9-3-4-14(12-23)22-7-1-2-8-22/h5-6,10-11,14H,1-4,7-9,12H2,(H,21,24)
• InChIKey: FWEQRSVWWBNGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-4-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 7-fluoro-4-{[3-(1-pyrrolidinyl)-1-piperidinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.988842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4915494
• LogD (pH = 7.4): 0.046588574
• Log P: 1.7613475
• 摩尔折射率: 95.8817 cm^3
• 极化性: 35.51526 Å^3

Provided by Chembridge

• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.17