4-methyl-2-[2-oxo-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 421813
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C25H30N4O2/c1-17(2)19-10-12-20(13-11-19)26-21-7-6-14-28(15-21)24(30)16-29-25(31)23-9-5-4-8-22(23)18(3)27-29/h4-5,8-13,17,21,26H,6-7,14-16H2,1-3H3
• InChIKey: XKYREASRGNUDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[2-oxo-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-2-oxoethyl)-4-methylphthalazin-1-one
• 别名: 2-(2-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-2-oxoethyl)-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.599624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0947738
• LogD (pH = 7.4): 3.1612582
• Log P: 3.1621757
• 摩尔折射率: 124.278 cm^3
• 极化性: 46.37869 Å^3
• 极化表面积: 65.01 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: 2.68
• LOG S: -6.61
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4