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

• ChemBase编号: 322877
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C22H24N4O4/c1-29-18-10-9-14(12-19(18)30-2)23-15-6-5-11-26(13-15)22(28)20-16-7-3-4-8-17(16)21(27)25-24-20/h3-4,7-10,12,15,23H,5-6,11,13H2,1-2H3,(H,25,27)
• InChIKey: HOOLVTNECCVIDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.809546
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7235307
• LogD (pH = 7.4): 1.8575975
• Log P: 1.8597587
• 摩尔折射率: 113.8272 cm^3
• 极化性: 42.311363 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -4.55
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 3