2-methyl-5-{4-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 680161
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1c(=O)n(ncc1N1CCN(CC(CN2CCOCC2)(C)C)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C18H31N5O2/c1-18(2,15-22-8-10-25-11-9-22)14-21-4-6-23(7-5-21)16-12-17(24)20(3)19-13-16/h12-13H,4-11,14-15H2,1-3H3
• InChIKey: QHZPEBNGQLQNIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperazin-1-yl}pyridazin-3-one
• 别名: 5-{4-[2,2-dimethyl-3-(4-morpholinyl)propyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.9895966
• LogD (pH = 7.4): -0.6726753
• Log P: 0.28122494
• 摩尔折射率: 101.3202 cm^3
• 极化性: 38.277256 Å^3
• 极化表面积: 51.62 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: 0
• Log P: -0.18
• LOG S: -2.91
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5