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

• ChemBase编号: 392219
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: C(C(=O)N1CC=C(CC1)c1ccccc1)C1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)CC1N(CCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c29-24(28-16-12-22(13-17-28)21-9-5-2-6-10-21)19-23-25(30)26-14-18-27(23)15-11-20-7-3-1-4-8-20/h1-10,12,23H,11,13-19H2,(H,26,30)
• InChIKey: BVRHNCDMEZWUCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]-4-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 3-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-(2-phenylethyl)piperazin-2-one
• 别名: 3-[2-oxo-2-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)ethyl]-4-(2-phenylethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.258506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2648772
• LogD (pH = 7.4): 2.540796
• Log P: 2.654108
• 摩尔折射率: 119.8167 cm^3
• 极化性: 46.11467 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.47
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6