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

• ChemBase编号: 785960
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(=O)n(ncc2c1cccc2)CCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C16H21N3O/c1-18-10-5-4-7-14(18)9-11-19-16(20)15-8-3-2-6-13(15)12-17-19/h2-3,6,8,12,14H,4-5,7,9-11H2,1H3
• InChIKey: QNPFERRFDFJBTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methylpiperidin-2-yl)ethyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[2-(1-methylpiperidin-2-yl)ethyl]phthalazin-1-one
• 别名: 2-[2-(1-methylpiperidin-2-yl)ethyl]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): -0.9896183
• LogD (pH = 7.4): 0.61197543
• Log P: 2.2023025
• 摩尔折射率: 81.7709 cm^3
• 极化性: 30.516464 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.86
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3