6-[1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 569974
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c1(C(=O)N2CCC(c3cc(=O)[nH]cn3)CC2)c(c(sc1)C)c1ccccc1
• Canonical SMILES: O=C(c1csc(c1c1ccccc1)C)N1CCC(CC1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C21H21N3O2S/c1-14-20(16-5-3-2-4-6-16)17(12-27-14)21(26)24-9-7-15(8-10-24)18-11-19(25)23-13-22-18/h2-6,11-13,15H,7-10H2,1H3,(H,22,23,25)
• InChIKey: DHDDEBOVKTVWMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.429667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9294066
• LogD (pH = 7.4): 2.9259105
• Log P: 2.9294858
• 摩尔折射率: 108.4388 cm^3
• 极化性: 41.33824 Å^3
• 极化表面积: 61.77 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: 1.64
• LOG S: -3.37
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3