2-{2-[3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 510603
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C17H27N3O3/c1-13-10-16(21)20(18-14(13)2)12-17(22)19-8-4-6-15(11-19)7-5-9-23-3/h10,15H,4-9,11-12H2,1-3H3
• InChIKey: VRKCVSNAJARRAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{2-[3-(3-methoxypropyl)-1-piperidinyl]-2-oxoethyl}-5,6-dimethyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.612911
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75164586
• LogD (pH = 7.4): 0.7516459
• Log P: 0.7516459
• 摩尔折射率: 89.8869 cm^3
• 极化性: 34.198734 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 0.42
• LOG S: -1.9
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6