2-methyl-4-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 367140
• 分子式: C28H25N3O3
• 平均质量: 451.5164
• 单一同位素质量: 451.18959168
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nn(C)c(=O)c2c1cccc2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H25N3O3/c1-30-27(33)24-12-6-5-11-23(24)25(29-30)28(34)31-17-7-10-22(18-31)26(32)21-15-13-20(14-16-21)19-8-3-2-4-9-19/h2-6,8-9,11-16,22H,7,10,17-18H2,1H3
• InChIKey: RDUQKYXGASMJLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.382233
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2891965
• LogD (pH = 7.4): 4.2891965
• Log P: 4.2891965
• 摩尔折射率: 131.4847 cm^3
• 极化性: 50.79394 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -6.15
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4