3-(pyridin-4-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 720568
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)CCc2ccncc2)CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)CCc1ccncc1
• InChI: InChI=1S/C17H20N4O2/c22-16(3-2-14-4-10-18-11-5-14)21-12-6-15(7-13-21)23-17-19-8-1-9-20-17/h1,4-5,8-11,15H,2-3,6-7,12-13H2
• InChIKey: QLEBKCNWNUKEIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-4-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(pyridin-4-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one
• 别名: 2-{[1-(3-pyridin-4-ylpropanoyl)piperidin-4-yl]oxy}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7692107
• LogD (pH = 7.4): 0.88404566
• Log P: 0.8857867
• 摩尔折射率: 86.0198 cm^3
• 极化性: 33.13898 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -0.99
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5