3,5-dimethyl-2-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 537704
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC(c2n(ccn2)C)CC1)C
• Canonical SMILES: Cn1ccnc1C1CCN(CC1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C17H24N4O/c1-12-10-19-15(13(2)16(12)22)11-21-7-4-14(5-8-21)17-18-6-9-20(17)3/h6,9-10,14H,4-5,7-8,11H2,1-3H3,(H,19,22)
• InChIKey: UXDCRAXAZRVUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 3,5-dimethyl-2-{[4-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}-1H-pyridin-4-one
• 别名: 3,5-dimethyl-2-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.837925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3861436
• LogD (pH = 7.4): 0.8209581
• Log P: 1.4267348
• 摩尔折射率: 89.5086 cm^3
• 极化性: 33.55909 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.0
• LOG S: -1.24
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3