2-[(1-methylpiperidin-3-yl)methyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 584218
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C15H19N3O/c1-17-8-4-5-12(10-17)11-18-15(19)14-7-3-2-6-13(14)9-16-18/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3
• InChIKey: GFELSUAJINSLMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methylpiperidin-3-yl)methyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[(1-methylpiperidin-3-yl)methyl]phthalazin-1-one
• 别名: 2-[(1-methylpiperidin-3-yl)methyl]phthalazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2955
• LogD (pH = 7.4): 0.4043482
• Log P: 1.7425286
• 摩尔折射率: 77.2445 cm^3
• 极化性: 28.67402 Å^3
• 极化表面积: 35.91 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: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.31
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2