2-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 654683
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N1CC(OCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccccc1)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C21H26N4O3/c26-20-13-18(23-9-5-2-6-10-23)14-22-25(20)16-21(27)24-11-12-28-19(15-24)17-7-3-1-4-8-17/h1,3-4,7-8,13-14,19H,2,5-6,9-12,15-16H2
• InChIKey: ZVVTYSVCOAWVTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-[2-oxo-2-(2-phenyl-4-morpholinyl)ethyl]-5-(1-piperidinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.565228
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1368248
• LogD (pH = 7.4): 1.1368251
• Log P: 1.1368251
• 摩尔折射率: 107.7513 cm^3
• 极化性: 40.507458 Å^3
• 极化表面积: 65.45 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: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.58
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4