ethyl 4-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}piperidine-1-carboxylate

• ChemBase编号: 568019
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: N1(C(=O)OCC)CCC(NCc2nc3c(c(c2)O)cc(cc3)F)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C18H22FN3O3/c1-2-25-18(24)22-7-5-13(6-8-22)20-11-14-10-17(23)15-9-12(19)3-4-16(15)21-14/h3-4,9-10,13,20H,2,5-8,11H2,1H3,(H,21,23)
• InChIKey: DCEFTTCFRMHIRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 9.957497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86229825
• LogD (pH = 7.4): 0.8453065
• Log P: 1.7046386
• 摩尔折射率: 90.9969 cm^3
• 极化性: 36.478024 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.46
• LOG S: -2.83
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5