1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-N-(3-hydroxypropyl)piperidine-3-carboxamide

• ChemBase编号: 475462
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c12c(nc(cc1O)CN1CC(C(=O)NCCCO)CCC1)ccc(c2)F
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C19H24FN3O3/c20-14-4-5-17-16(9-14)18(25)10-15(22-17)12-23-7-1-3-13(11-23)19(26)21-6-2-8-24/h4-5,9-10,13,24H,1-3,6-8,11-12H2,(H,21,26)(H,22,25)
• InChIKey: LWKWVRKDPKLXHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-N-(3-hydroxypropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-N-(3-hydroxypropyl)piperidine-3-carboxamide
• 别名: 1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-N-(3-hydroxypropyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.970608
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8826907
• LogD (pH = 7.4): 0.6953337
• Log P: 1.008515
• 摩尔折射率: 96.3016 cm^3
• 极化性: 38.244076 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.78
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6