6-methyl-1-{3-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 788496
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C2CN(C(=O)CCn3c(=O)cccc3C)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H24N4O2/c1-14-5-3-7-17(24)22(14)11-8-16(23)21-10-4-6-15(13-21)18-19-9-12-20(18)2/h3,5,7,9,12,15H,4,6,8,10-11,13H2,1-2H3
• InChIKey: FLANPELKUCOVBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{3-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{3-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 6-methyl-1-{3-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23048747
• LogD (pH = 7.4): 0.4211119
• Log P: 0.45189664
• 摩尔折射率: 95.0951 cm^3
• 极化性: 35.16975 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: 0.41
• LOG S: -1.95
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4