2-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-5-(dimethylamino)-2,3-dihydropyridazin-3-one

• ChemBase编号: 313777
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C20H26N4O3/c1-22(2)17-12-19(25)24(21-13-17)14-20(26)23-10-8-18(9-11-23)27-15-16-6-4-3-5-7-16/h3-7,12-13,18H,8-11,14-15H2,1-2H3
• InChIKey: KMCVYULSXQUQJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-5-(dimethylamino)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-5-(dimethylamino)pyridazin-3-one
• 别名: 2-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-5-(dimethylamino)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.614115
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40637827
• LogD (pH = 7.4): 0.40637845
• Log P: 0.40637845
• 摩尔折射率: 105.3401 cm^3
• 极化性: 39.393066 Å^3
• 极化表面积: 65.45 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: 1.47
• LOG S: -3.16
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6