5-(dimethylamino)-2-{2-oxo-2-[2-(2-phenylethyl)piperidin-1-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 543700
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1C(CCc2ccccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccc1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C21H28N4O2/c1-23(2)19-14-20(26)25(22-15-19)16-21(27)24-13-7-6-10-18(24)12-11-17-8-4-3-5-9-17/h3-5,8-9,14-15,18H,6-7,10-13,16H2,1-2H3
• InChIKey: BURAFFZRMAQHSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.583199
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.088555
• LogD (pH = 7.4): 2.0885553
• Log P: 2.0885553
• 摩尔折射率: 108.0328 cm^3
• 极化性: 40.532658 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.24
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6