1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 761015
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(N2CCN(CC(=O)N3CCC(CC3)CCn3nccc3)CC2)ncccn1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H29N7O/c28-19(17-24-13-15-26(16-14-24)20-21-6-1-7-22-20)25-10-3-18(4-11-25)5-12-27-9-2-8-23-27/h1-2,6-9,18H,3-5,10-17H2
• InChIKey: QQVLVCFUGHPSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-[4-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]-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): 0.15263985
• LogD (pH = 7.4): 0.8447449
• Log P: 0.867036
• 摩尔折射率: 120.7676 cm^3
• 极化性: 41.229233 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.58
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6