3-[2-oxo-2-(piperidin-1-yl)ethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one

• ChemBase编号: 358103
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N1CCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C17H24N4O2/c22-16(20-9-4-1-5-10-20)12-15-17(23)19-8-11-21(15)13-14-6-2-3-7-18-14/h2-3,6-7,15H,1,4-5,8-13H2,(H,19,23)
• InChIKey: ASQVPYLAJNPHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(piperidin-1-yl)ethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-oxo-2-(piperidin-1-yl)ethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
• 别名: 3-[2-oxo-2-(1-piperidinyl)ethyl]-4-(2-pyridinylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.031644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25657707
• LogD (pH = 7.4): -0.083360136
• Log P: -0.080638155
• 摩尔折射率: 87.043 cm^3
• 极化性: 34.019585 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.67
• LOG S: -0.56
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4