4-(2,3-dihydro-1H-inden-2-yl)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 441177
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: N1(C(CC(=O)N2CCC(CC2)c2ccccc2)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)c1ccccc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H31N3O2/c30-25(28-13-10-20(11-14-28)19-6-2-1-3-7-19)18-24-26(31)27-12-15-29(24)23-16-21-8-4-5-9-22(21)17-23/h1-9,20,23-24H,10-18H2,(H,27,31)
• InChIKey: RZHUOHIXVQYTJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-oxo-2-(4-phenyl-1-piperidinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.261297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2421077
• LogD (pH = 7.4): 2.6822643
• Log P: 2.8647022
• 摩尔折射率: 122.1005 cm^3
• 极化性: 47.309784 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.73
• LOG S: -3.73
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4