6-ethyl-1,5-dimethyl-3-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 558616
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CCC(c2n(ccn2)C(C)C)CC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-6-18-15(4)13-17(20(26)23(18)5)21(27)24-10-7-16(8-11-24)19-22-9-12-25(19)14(2)3/h9,12-14,16H,6-8,10-11H2,1-5H3
• InChIKey: VWVWJIZSJOASME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1,5-dimethyl-3-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-3-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-1,5-dimethylpyridin-2-one
• 别名: 6-ethyl-3-{[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1,5-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0385702
• LogD (pH = 7.4): 1.6784376
• Log P: 1.7075028
• 摩尔折射率: 108.5128 cm^3
• 极化性: 40.68685 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.61
• LOG S: -3.28
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4