N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 837744
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(=O)c2c1cccc2)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H26N4O2/c1-27(24(30)22-20-10-4-5-11-21(20)23(29)26-25-22)18-9-6-12-28(15-18)19-13-16-7-2-3-8-17(16)14-19/h2-5,7-8,10-11,18-19H,6,9,12-15H2,1H3,(H,26,29)
• InChIKey: YIVAJIZCHWSGAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.813562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.041621692
• LogD (pH = 7.4): 1.6409022
• Log P: 3.0320368
• 摩尔折射率: 116.9845 cm^3
• 极化性: 44.11155 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.74
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3