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

• ChemBase编号: 591020
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1c(N2CC(OCC2)CCNC2CCN(CC2)CC)cnn(c1=O)C
• Canonical SMILES: CCN1CCC(CC1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H31N5O2/c1-3-22-8-5-15(6-9-22)19-7-4-17-14-23(10-11-25-17)16-12-18(24)21(2)20-13-16/h12-13,15,17,19H,3-11,14H2,1-2H3
• InChIKey: NAGYSMPVWXGBGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-[(1-ethylpiperidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(2-{2-[(1-ethylpiperidin-4-yl)amino]ethyl}morpholin-4-yl)-2-methylpyridazin-3-one
• 别名: 5-(2-{2-[(1-ethyl-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): -5.9295697
• LogD (pH = 7.4): -3.9263124
• Log P: -0.47723657
• 摩尔折射率: 101.086 cm^3
• 极化性: 38.277256 Å^3
• 极化表面积: 60.41 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: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.33
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6