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

• ChemBase编号: 394106
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(N2CCN(CC(=O)N3CCC(CC3)c3ccncc3)CC2)ncccn1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H26N6O/c27-19(25-10-4-18(5-11-25)17-2-8-21-9-3-17)16-24-12-14-26(15-13-24)20-22-6-1-7-23-20/h1-3,6-9,18H,4-5,10-16H2
• InChIKey: URVRQODIGWYVLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.026193265
• LogD (pH = 7.4): 0.8315893
• Log P: 0.8555945
• 摩尔折射率: 105.4759 cm^3
• 极化性: 39.908592 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.28
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4