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

• ChemBase编号: 356977
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-21-19-11-5-4-10-18(19)20(24-25-21)22(28)23-17-9-6-13-26(15-17)14-12-16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,23,28)(H,25,27)
• InChIKey: JSJPVVISGLZBOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.23649 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.811942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.013938392
• LogD (pH = 7.4): 1.7573681
• Log P: 2.7087052
• 摩尔折射率: 109.108 cm^3

Provided by Chembridge

• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.68