4-{2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 719562
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C15H21N3O4/c1-2-4-15(10-19)5-3-6-18(9-15)13(21)8-11-7-12(20)16-17-14(11)22/h2,7,19H,1,3-6,8-10H2,(H,16,20)(H,17,22)
• InChIKey: NPKNSRZEDJBBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-{2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{2-[3-allyl-3-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-1,2-dihydro-3,6-pyridazinedione

理论计算性质

JChem

• Acid pKa: 10.3618355
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1559612
• LogD (pH = 7.4): -1.1563755
• Log P: -1.1559557
• 摩尔折射率: 80.923 cm^3
• 极化性: 30.737804 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 0.25
• LOG S: -2.96
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5