N-cyclopropyl-2-(4-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}piperidin-1-yl)acetamide

• ChemBase编号: 660157
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c12c(c(cc(n1)CNC1CCN(CC(=O)NC3CC3)CC1)O)cccc2F
• Canonical SMILES: O=C(NC1CC1)CN1CCC(CC1)NCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H25FN4O2/c21-17-3-1-2-16-18(26)10-15(24-20(16)17)11-22-13-6-8-25(9-7-13)12-19(27)23-14-4-5-14/h1-3,10,13-14,22H,4-9,11-12H2,(H,23,27)(H,24,26)
• InChIKey: UTJLGELWTONZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(4-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}piperidin-1-yl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(4-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}piperidin-1-yl)acetamide
• 别名: N-cyclopropyl-2-(4-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}piperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.047329
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4133124
• LogD (pH = 7.4): -0.23604117
• Log P: 0.7753172
• 摩尔折射率: 100.3682 cm^3
• 极化性: 40.26017 Å^3
• 极化表面积: 77.49 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: 2.2
• LOG S: -3.79
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 6