4,6-dimethyl-3-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,2-dihydropyridin-2-one

• ChemBase编号: 816403
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c2nc(no2)CC2CCN(CC2)CCC)c(=O)[nH]c(cc1C)C
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C18H26N4O2/c1-4-7-22-8-5-14(6-9-22)11-15-20-18(24-21-15)16-12(2)10-13(3)19-17(16)23/h10,14H,4-9,11H2,1-3H3,(H,19,23)
• InChIKey: UANVHUXPAPVZMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.555355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8911416
• LogD (pH = 7.4): 0.5534132
• Log P: 2.5662982
• 摩尔折射率: 96.8902 cm^3
• 极化性: 35.69753 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.66
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5