6-{1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 558114
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1c(noc1C)c1cc(C(=O)N2CCC(c3cc(=O)[nH]cn3)CC2)ccc1
• Canonical SMILES: Cc1onc(n1)c1cccc(c1)C(=O)N1CCC(CC1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C19H19N5O3/c1-12-22-18(23-27-12)14-3-2-4-15(9-14)19(26)24-7-5-13(6-8-24)16-10-17(25)21-11-20-16/h2-4,9-11,13H,5-8H2,1H3,(H,20,21,25)
• InChIKey: MYDGVWUUVCFNJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperidin-4-yl}-3H-pyrimidin-4-one
• 别名: 6-{1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.429667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4295404
• LogD (pH = 7.4): 1.4259422
• Log P: 1.429631
• 摩尔折射率: 111.6084 cm^3
• 极化性: 37.159798 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.81
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 3