4-(2,3-dihydro-1H-inden-2-yl)-3-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 666007
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: N1(C(CC(=O)N2CC=C(CC2)c2ccccc2)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(=CC1)c1ccccc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H29N3O2/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/h1-10,23-24H,11-18H2,(H,27,31)
• InChIKey: WLAKJKZPFHTOSD-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-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(2,3-dihydro-1H-inden-2-yl)-3-[2-oxo-2-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.2143955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1018606
• LogD (pH = 7.4): 2.5606542
• Log P: 2.7537634
• 摩尔折射率: 122.7965 cm^3
• 极化性: 47.144684 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: 3.63
• LOG S: -3.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4