N-[(1-methylpiperidin-4-yl)methyl]-4-oxo-N-(2-phenylethyl)-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 571833
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1n[nH]c(=O)c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c1-27-14-11-19(12-15-27)17-28(16-13-18-7-3-2-4-8-18)24(30)22-20-9-5-6-10-21(20)23(29)26-25-22/h2-10,19H,11-17H2,1H3,(H,26,29)
• InChIKey: NAQJLGAGLFPBCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-4-oxo-N-(2-phenylethyl)-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-4-oxo-N-(2-phenylethyl)-3H-phthalazine-1-carboxamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-4-oxo-N-(2-phenylethyl)-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.815609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24110334
• LogD (pH = 7.4): 1.3734233
• Log P: 2.8433692
• 摩尔折射率: 119.0435 cm^3
• 极化性: 44.99682 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 2.1
• LOG S: -4.09
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6