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

• ChemBase编号: 688210
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H26N6O/c27-19(26-10-2-1-6-18(26)17-5-3-7-21-15-17)16-24-11-13-25(14-12-24)20-22-8-4-9-23-20/h3-5,7-9,15,18H,1-2,6,10-14,16H2
• InChIKey: AKWSTDRFLKCDHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-3-yl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[2-(pyridin-3-yl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-(4-{2-oxo-2-[2-(3-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): 0.5159494
• LogD (pH = 7.4): 1.1992354
• Log P: 1.2190117
• 摩尔折射率: 105.1151 cm^3
• 极化性: 39.906696 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: 2.08
• LOG S: -2.35
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4