4-(naphthalen-1-ylmethyl)-3-{2-oxo-2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 419528
• 分子式: C25H28N6O2
• 平均质量: 444.52882
• 单一同位素质量: 444.22737417
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1cnccn1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H28N6O2/c32-24(30-14-12-29(13-15-30)23-17-26-8-9-27-23)16-22-25(33)28-10-11-31(22)18-20-6-3-5-19-4-1-2-7-21(19)20/h1-9,17,22H,10-16,18H2,(H,28,33)
• InChIKey: QZXZDKLCMKTCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-1-ylmethyl)-3-{2-oxo-2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-(naphthalen-1-ylmethyl)-3-{2-oxo-2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(1-naphthylmethyl)-3-{2-oxo-2-[4-(2-pyrazinyl)-1-piperazinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.086805
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.49279916
• LogD (pH = 7.4): 0.92267
• Log P: 1.0920255
• 摩尔折射率: 126.5786 cm^3
• 极化性: 49.512215 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.78
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5