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

• ChemBase编号: 487443
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Cn1nc(C)c(cc1=O)C)C
• InChI: InChI=1S/C16H26N4O3/c1-12-8-14(21)20(17-13(12)2)9-15(22)19-7-5-6-16(23,11-19)10-18(3)4/h8,23H,5-7,9-11H2,1-4H3
• InChIKey: FKEZDHPXMSFMGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.011526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0384417
• LogD (pH = 7.4): -2.4414606
• Log P: -0.8414025
• 摩尔折射率: 88.8036 cm^3
• 极化性: 33.822056 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.24
• LOG S: -1.8
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4