1-(4-{3-[({[4-(furan-2-yl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 442771
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2ccc(c3occc3)cc2)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H26N4O2/c1-18(28)26-11-13-27(14-12-26)23-21(4-2-10-25-23)17-24-16-19-6-8-20(9-7-19)22-5-3-15-29-22/h2-10,15,24H,11-14,16-17H2,1H3
• InChIKey: MGPLXPJSXJHYND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[({[4-(furan-2-yl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[({[4-(furan-2-yl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethanone
• 别名: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-[4-(2-furyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17660047
• LogD (pH = 7.4): 1.5804545
• Log P: 2.5223827
• 摩尔折射率: 114.3522 cm^3
• 极化性: 44.724926 Å^3
• 极化表面积: 61.61 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -3.67
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6