4-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 734333
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)n[nH]c(=O)c2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C19H18N4O2/c24-18-14-8-2-1-7-13(14)17(21-22-18)19(25)23-12-6-4-10-16(23)15-9-3-5-11-20-15/h1-3,5,7-9,11,16H,4,6,10,12H2,(H,22,24)
• InChIKey: IFTIIDJIOGQOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[2-(pyridin-2-yl)piperidine-1-carbonyl]-2H-phthalazin-1-one
• 别名: 4-[(2-pyridin-2-ylpiperidin-1-yl)carbonyl]phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 10.809166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0713685
• LogD (pH = 7.4): 2.0853002
• Log P: 2.0856328
• 摩尔折射率: 93.2276 cm^3
• 极化性: 35.21068 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.16
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2