N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 650639
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(=O)c2c1cccc2)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C23H33N5O2/c1-3-27(23(30)21-19-6-4-5-7-20(19)22(29)25-24-21)16-17-8-14-28(15-9-17)18-10-12-26(2)13-11-18/h4-7,17-18H,3,8-16H2,1-2H3,(H,25,29)
• InChIKey: FVXLTNKGCILOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-oxo-3H-phthalazine-1-carboxamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.876381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7784297
• LogD (pH = 7.4): -1.4495492
• Log P: 0.93767685
• 摩尔折射率: 119.8756 cm^3
• 极化性: 45.409565 Å^3
• 极化表面积: 68.25 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: 1
• Log P: 0.16
• LOG S: -2.23
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4