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

• ChemBase编号: 359376
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(N2CCN(CC(=O)N3CCC(CC3)Oc3cnccc3)CC2)ncccn1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccnc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H26N6O2/c27-19(16-24-11-13-26(14-12-24)20-22-7-2-8-23-20)25-9-4-17(5-10-25)28-18-3-1-6-21-15-18/h1-3,6-8,15,17H,4-5,9-14,16H2
• InChIKey: IJZZNDNDAQGNMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-3-yloxy)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(pyridin-3-yloxy)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-(4-{2-oxo-2-[4-(3-pyridinyloxy)-1-piperidinyl]ethyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5458838
• LogD (pH = 7.4): 0.21337962
• Log P: 0.23661652
• 摩尔折射率: 106.6745 cm^3
• 极化性: 40.601246 Å^3
• 极化表面积: 74.69 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: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.77
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5