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

• ChemBase编号: 344284
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H24N4O2/c28-22-20-10-4-3-9-19(20)21(25-26-22)23(29)24-17-8-5-11-27(14-17)18-12-15-6-1-2-7-16(15)13-18/h1-4,6-7,9-10,17-18H,5,8,11-14H2,(H,24,29)(H,26,28)
• InChIKey: NFCIAHZCRNAZHJ-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]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-oxo-3H-phthalazine-1-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.813194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1369693
• LogD (pH = 7.4): 1.5966544
• Log P: 2.8083606
• 摩尔折射率: 112.0878 cm^3
• 极化性: 42.270374 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 2.52
• LOG S: -5.18
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3