3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 753164
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H28N4O2/c1-6-19-14(2)11-18(20(26)23(19)5)21(27)25-9-7-24(8-10-25)17-12-15(3)22-16(4)13-17/h11-13H,6-10H2,1-5H3
• InChIKey: RWVNJOGNHNDBEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
• 别名: 3-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-6-ethyl-1,5-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.69194937
• LogD (pH = 7.4): -0.39261818
• Log P: 1.2194546
• 摩尔折射率: 108.8317 cm^3
• 极化性: 40.35492 Å^3
• 极化表面积: 56.75 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: 1.72
• LOG S: -3.35
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3