2-methyl-5-{4-[2-(2-oxopiperidin-1-yl)acetyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 482685
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)CN2C(=O)CCCC2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)CN1CCCCC1=O
• InChI: InChI=1S/C16H23N5O3/c1-18-15(23)10-13(11-17-18)19-6-8-20(9-7-19)16(24)12-21-5-3-2-4-14(21)22/h10-11H,2-9,12H2,1H3
• InChIKey: HHYFPEKNMDIUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[2-(2-oxopiperidin-1-yl)acetyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[2-(2-oxopiperidin-1-yl)acetyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[(2-oxopiperidin-1-yl)acetyl]piperazin-1-yl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 19.453411
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5336963
• LogD (pH = 7.4): -1.5336952
• Log P: -1.5336952
• 摩尔折射率: 90.0696 cm^3
• 极化性: 33.343605 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.92
• LOG S: -2.15
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3