1-[(3-hydroxypiperidin-3-yl)methyl]-3-(8-methylquinolin-5-yl)urea

• ChemBase编号: 823846
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c12c(NC(=O)NCC3(O)CNCCC3)ccc(c1nccc2)C
• Canonical SMILES: O=C(Nc1ccc(c2c1cccn2)C)NCC1(O)CCCNC1
• InChI: InChI=1S/C17H22N4O2/c1-12-5-6-14(13-4-2-9-19-15(12)13)21-16(22)20-11-17(23)7-3-8-18-10-17/h2,4-6,9,18,23H,3,7-8,10-11H2,1H3,(H2,20,21,22)
• InChIKey: COOKGHMHFDCDKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-hydroxypiperidin-3-yl)methyl]-3-(8-methylquinolin-5-yl)urea
• IUPAC传统名: 1-[(3-hydroxypiperidin-3-yl)methyl]-3-(8-methylquinolin-5-yl)urea
• 别名: N-[(3-hydroxypiperidin-3-yl)methyl]-N'-(8-methylquinolin-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.947639
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.1028986
• LogD (pH = 7.4): -1.0764447
• Log P: 1.1069906
• 摩尔折射率: 89.5744 cm^3
• 极化性: 35.34792 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.58
• LOG S: -1.99
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 3