2-{2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 654635
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C18H28N4O3/c1-13-10-17(24)22(19-14(13)2)12-18(25)20-8-5-15(6-9-20)21-7-3-4-16(23)11-21/h10,15-16,23H,3-9,11-12H2,1-2H3
• InChIKey: ZFAREJCFMIVLAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-[2-(3-hydroxy-1,4'-bipiperidin-1'-yl)-2-oxoethyl]-5,6-dimethyl-3(2H)-pyridazinone

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.811566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0370307
• LogD (pH = 7.4): -2.53449
• Log P: -0.75700957
• 摩尔折射率: 96.346 cm^3
• 极化性: 36.772644 Å^3
• 极化表面积: 76.45 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.52
• 极化表面积: 78.67 Å^2