(1r,4r)-4-({[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)cyclohexane-1-carboxamide

• ChemBase编号: 662859
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c12c(c(cc(n1)CNC[C@@H]1CC[C@@H](C(=O)N)CC1)O)cccc2F
• Canonical SMILES: NC(=O)[C@@H]1CC[C@H](CC1)CNCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H22FN3O2/c19-15-3-1-2-14-16(23)8-13(22-17(14)15)10-21-9-11-4-6-12(7-5-11)18(20)24/h1-3,8,11-12,21H,4-7,9-10H2,(H2,20,24)(H,22,23)/t11-,12-
• InChIKey: YPDKPZHOVZSMEN-HAQNSBGRSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1r,4r)-4-({[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)cyclohexane-1-carboxamide
• 别名: trans-4-({[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.997067
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7538428
• LogD (pH = 7.4): 0.86766917
• Log P: 1.9333975
• 摩尔折射率: 88.7095 cm^3
• 极化性: 35.778133 Å^3
• 极化表面积: 88.24 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: 4
• 质子供体: 3
• Log P: 1.88
• LOG S: -3.22
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5