2-amino-1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 624092
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(C(=O)CN)CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: NCC(=O)N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C17H21N3O2/c1-12-2-3-13-10-14(4-5-15(13)19-12)17(22)6-8-20(9-7-17)16(21)11-18/h2-5,10,22H,6-9,11,18H2,1H3
• InChIKey: BUYLPLJUBVMKPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-amino-1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]ethanone
• 别名: 1-glycyl-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8813622
• LogD (pH = 7.4): -1.0577012
• Log P: -0.2517398
• 摩尔折射率: 84.3583 cm^3
• 极化性: 34.221703 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.88
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 2