2-(2-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-oxoethyl)-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 344134
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Cn1nc(C)c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c1-18-21-12-6-7-13-22(21)24(30)28(25-18)17-23(29)27-14-8-11-20(16-27)26(2)15-19-9-4-3-5-10-19/h3-7,9-10,12-13,20H,8,11,14-17H2,1-2H3
• InChIKey: HDJJXFOUSBBPPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.599664
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.66888195
• LogD (pH = 7.4): 1.0232719
• Log P: 2.385785
• 摩尔折射率: 118.4361 cm^3
• 极化性: 45.000298 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.47
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5