4-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}-2-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 523479
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1nn(C)c(=O)c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-25(15-17-9-4-3-5-10-17)18-11-8-14-27(16-18)23(29)21-19-12-6-7-13-20(19)22(28)26(2)24-21/h3-7,9-10,12-13,18H,8,11,14-16H2,1-2H3
• InChIKey: DDKFKNFNWRODBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18695207
• LogD (pH = 7.4): 1.5053546
• Log P: 2.867396
• 摩尔折射率: 114.1464 cm^3
• 极化性: 43.152355 Å^3

Provided by Chembridge

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.27