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

• ChemBase编号: 580610
• 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(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H28N6O2/c32-23(29-13-15-30(16-14-29)25-27-9-4-10-28-25)17-22-24(33)26-11-12-31(22)18-20-7-3-6-19-5-1-2-8-21(19)20/h1-10,22H,11-18H2,(H,26,33)
• InChIKey: WNUABNVIXVFQLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078943
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10135199
• LogD (pH = 7.4): 1.5188072
• Log P: 1.6881884
• 摩尔折射率: 127.1892 cm^3
• 极化性: 49.51554 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: -2.05
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5