1-{3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]phenyl}ethan-1-one

• ChemBase编号: 496732
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: n1c(N2CC(O)CCC2)ccnc1c1cc(C(=O)C)ccc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C17H19N3O2/c1-12(21)13-4-2-5-14(10-13)17-18-8-7-16(19-17)20-9-3-6-15(22)11-20/h2,4-5,7-8,10,15,22H,3,6,9,11H2,1H3
• InChIKey: BCHOGHOUZRACHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]phenyl}ethanone
• 别名: 1-{3-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.832439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.194439
• LogD (pH = 7.4): 2.4378595
• Log P: 2.4420924
• 摩尔折射率: 96.7818 cm^3
• 极化性: 32.780056 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 1.06
• LOG S: -2.27
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3