1-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 741781
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1(c(=O)cccc1)CC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)Cn1ccccc1=O
• InChI: InChI=1S/C21H25N3O2/c25-20-7-3-4-10-24(20)16-21(26)23-13-11-22(12-14-23)19-9-8-17-5-1-2-6-18(17)15-19/h1-7,10,19H,8-9,11-16H2
• InChIKey: GCAQZOZEWQXZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}pyridin-2-one
• 别名: 1-{2-oxo-2-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]ethyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 16.2699
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4961158
• LogD (pH = 7.4): 1.230464
• Log P: 1.7634089
• 摩尔折射率: 103.6407 cm^3
• 极化性: 39.070293 Å^3
• 极化表面积: 43.86 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: 1.95
• LOG S: -3.43
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3