4-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-1-phenylpiperazin-2-one

• ChemBase编号: 640529
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H22N2O3/c1-26-19-13-16-7-5-6-15(16)12-18(19)21(25)22-10-11-23(20(24)14-22)17-8-3-2-4-9-17/h2-4,8-9,12-13H,5-7,10-11,14H2,1H3
• InChIKey: XJBNEYIHSTUXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-1-phenylpiperazin-2-one
• IUPAC传统名: 4-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-1-phenylpiperazin-2-one
• 别名: 4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291787
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7260787
• LogD (pH = 7.4): 2.7260787
• Log P: 2.7260787
• 摩尔折射率: 99.783 cm^3
• 极化性: 37.748203 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.94
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3