2-(2-{[1-(3,5-dimethylphenyl)piperidin-4-yl]amino}ethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 699908
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC1CCN(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCC(CC1)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C23H28N4O/c1-17-13-18(2)15-21(14-17)26-10-7-20(8-11-26)24-9-12-27-23(28)22-6-4-3-5-19(22)16-25-27/h3-6,13-16,20,24H,7-12H2,1-2H3
• InChIKey: QKEDBDUIANYXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[1-(3,5-dimethylphenyl)piperidin-4-yl]amino}ethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-{[1-(3,5-dimethylphenyl)piperidin-4-yl]amino}ethyl)phthalazin-1-one
• 别名: 2-(2-{[1-(3,5-dimethylphenyl)piperidin-4-yl]amino}ethyl)phthalazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.659934
• LogD (pH = 7.4): 2.032276
• Log P: 3.7939308
• 摩尔折射率: 115.8306 cm^3
• 极化性: 42.94722 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5