6-oxo-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 413042
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: n1[nH]c(=O)c2c(c1CNC(=O)C1CN(C(=O)CC1)CCc1ccccc1)cccc2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C23H24N4O3/c28-21-11-10-17(15-27(21)13-12-16-6-2-1-3-7-16)22(29)24-14-20-18-8-4-5-9-19(18)23(30)26-25-20/h1-9,17H,10-15H2,(H,24,29)(H,26,30)
• InChIKey: FXZMUWNGUOTYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 6-oxo-N-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.0343075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4335171
• LogD (pH = 7.4): 1.433429
• Log P: 1.4335183
• 摩尔折射率: 113.3652 cm^3
• 极化性: 42.85208 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -4.03
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6