5-(2-{2-[(1-acetylpiperidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 785036
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1c(N2CC(OCC2)CCNC2CCN(C(=O)C)CC2)cnn(c1=O)C
• Canonical SMILES: CC(=O)N1CCC(CC1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H29N5O3/c1-14(24)22-7-4-15(5-8-22)19-6-3-17-13-23(9-10-26-17)16-11-18(25)21(2)20-12-16/h11-12,15,17,19H,3-10,13H2,1-2H3
• InChIKey: JMDRWUZDJDTMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-[(1-acetylpiperidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(2-{2-[(1-acetylpiperidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methylpyridazin-3-one
• 别名: 5-(2-{2-[(1-acetyl-4-piperidinyl)amino]ethyl}-4-morpholinyl)-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.8402996
• LogD (pH = 7.4): -4.4278774
• Log P: -1.6071502
• 摩尔折射率: 100.6086 cm^3
• 极化性: 37.993134 Å^3
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.78
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5