4-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-1-phenylpiperazin-2-one

• ChemBase编号: 779682
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)C(Oc2cc3c(cc2)CCC3)(C)C)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)C(Oc1ccc2c(c1)CCC2)(C)C
• InChI: InChI=1S/C23H26N2O3/c1-23(2,28-20-12-11-17-7-6-8-18(17)15-20)22(27)24-13-14-25(21(26)16-24)19-9-4-3-5-10-19/h3-5,9-12,15H,6-8,13-14,16H2,1-2H3
• InChIKey: UILDATNDAQWNFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-1-phenylpiperazin-2-one
• 别名: 4-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.299404
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5480094
• LogD (pH = 7.4): 3.5480094
• Log P: 3.5480094
• 摩尔折射率: 107.8186 cm^3
• 极化性: 41.645542 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -5.14
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4