2-methyl-4-[3-(morpholin-4-yl)piperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 337075
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1CC(N2CCOCC2)CCC1
• Canonical SMILES: O=C(c1nn(C)c(=O)c2c1cccc2)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C19H24N4O3/c1-21-18(24)16-7-3-2-6-15(16)17(20-21)19(25)23-8-4-5-14(13-23)22-9-11-26-12-10-22/h2-3,6-7,14H,4-5,8-13H2,1H3
• InChIKey: DOXADXLULWJTTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-(morpholin-4-yl)piperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-methyl-4-[3-(morpholin-4-yl)piperidine-1-carbonyl]phthalazin-1-one
• 别名: 2-methyl-4-{[3-(4-morpholinyl)-1-piperidinyl]carbonyl}-1(2H)-phthalazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25562847
• LogD (pH = 7.4): 0.85299486
• Log P: 0.92442244
• 摩尔折射率: 98.6083 cm^3
• 极化性: 37.23376 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: -1.44
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2