5-[3-(3-phenylpropanoyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 591865
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cnc[nH]c1=O)CCc1ccccc1
• InChI: InChI=1S/C19H21N3O3/c23-17(9-8-14-5-2-1-3-6-14)15-7-4-10-22(12-15)19(25)16-11-20-13-21-18(16)24/h1-3,5-6,11,13,15H,4,7-10,12H2,(H,20,21,24)
• InChIKey: SAIPRFHCUWBOFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-phenylpropanoyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[3-(3-phenylpropanoyl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[3-(3-phenylpropanoyl)-1-piperidinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.153494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5073313
• LogD (pH = 7.4): 1.5007005
• Log P: 1.5074221
• 摩尔折射率: 93.651 cm^3
• 极化性: 35.798553 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.75
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 5