N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 363743
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C22H24N4O2/c27-21(17-9-7-16(8-10-17)18-5-3-11-23-14-18)24-12-13-26-22(28)20-6-2-1-4-19(20)15-25-26/h1-2,4,6-10,15,18,23H,3,5,11-14H2,(H,24,27)
• InChIKey: FAAUCUJJEJHRMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(1-oxophthalazin-2-yl)ethyl]-4-(piperidin-3-yl)benzamide
• 别名: N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.11945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94576246
• LogD (pH = 7.4): -0.23442787
• Log P: 2.272621
• 摩尔折射率: 110.4823 cm^3
• 极化性: 41.021976 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.56
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5