6-{3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 603289
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C16H25N3O3/c1-2-8-16(12-20)9-3-10-19(11-16)15(22)7-5-13-4-6-14(21)18-17-13/h2,20H,1,3-12H2,(H,18,21)
• InChIKey: JRGZMOVQLLEOGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-[3-allyl-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.884312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.059395656
• LogD (pH = 7.4): -0.05932303
• Log P: -0.059309326
• 摩尔折射率: 83.9088 cm^3
• 极化性: 32.292667 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.01
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 6