1-(piperidin-1-yl)-2-[4-(quinolin-2-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 454215
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(N1CCCCC1)CN1CCN(Cc2nc3c(cc2)cccc3)CC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H28N4O/c26-21(25-10-4-1-5-11-25)17-24-14-12-23(13-15-24)16-19-9-8-18-6-2-3-7-20(18)22-19/h2-3,6-9H,1,4-5,10-17H2
• InChIKey: NBOXHRGBXPMJJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-2-[4-(quinolin-2-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-(piperidin-1-yl)-2-[4-(quinolin-2-ylmethyl)piperazin-1-yl]ethanone
• 别名: 2-({4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5466234
• LogD (pH = 7.4): 1.8483407
• Log P: 1.9696476
• 摩尔折射率: 103.8921 cm^3
• 极化性: 41.881687 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.29
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4