2-(3-hydroxypiperidin-1-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 794347
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)CN2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C19H25N5O2/c25-15-4-3-7-22(12-15)13-18(26)23-8-10-24(11-9-23)19-16-5-1-2-6-17(16)20-14-21-19/h1-2,5-6,14-15,25H,3-4,7-13H2
• InChIKey: WKMAXVVZQXICSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethanone
• 别名: 1-{2-oxo-2-[4-(4-quinazolinyl)-1-piperazinyl]ethyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1739714
• LogD (pH = 7.4): 0.522428
• Log P: 0.86853886
• 摩尔折射率: 100.7964 cm^3
• 极化性: 39.33711 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.11
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3