6-{1-[3-methyl-4-(1H-pyrrol-1-yl)benzoyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 680069
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(C(=O)c2cc(c(n3cccc3)cc2)C)CC(c2cc(=O)[nH]cn2)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)n1cccc1)N1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C21H22N4O2/c1-15-11-16(6-7-19(15)24-8-2-3-9-24)21(27)25-10-4-5-17(13-25)18-12-20(26)23-14-22-18/h2-3,6-9,11-12,14,17H,4-5,10,13H2,1H3,(H,22,23,26)
• InChIKey: JOSOIDDVQOARRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.42915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3723536
• LogD (pH = 7.4): 2.3688745
• Log P: 2.3724544
• 摩尔折射率: 115.8353 cm^3
• 极化性: 39.71376 Å^3
• 极化表面积: 66.7 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: 1.56
• LOG S: -3.18
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3