4-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 775193
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C12(N3CCN(C(=O)c4cc(=O)n(cc4)CC)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H31N3O2/c1-2-23-4-3-19(12-20(23)26)21(27)24-5-7-25(8-6-24)22-13-16-9-17(14-22)11-18(10-16)15-22/h3-4,12,16-18H,2,5-11,13-15H2,1H3
• InChIKey: ZHZNCIVHCYWNME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1-ethylpyridin-2-one
• 别名: 4-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-1-ethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5604806
• LogD (pH = 7.4): 0.058164988
• Log P: 1.6113353
• 摩尔折射率: 106.9723 cm^3
• 极化性: 41.06536 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: 2.18
• LOG S: -3.76
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3