5-(3-benzoylpiperidine-1-carbonyl)-2-cyclopropyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 362051
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c24-17(13-5-2-1-3-6-13)15-7-4-10-23(12-15)20(26)16-11-21-18(14-8-9-14)22-19(16)25/h1-3,5-6,11,14-15H,4,7-10,12H2,(H,21,22,25)
• InChIKey: FSXVOAOQJAXUJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-benzoylpiperidine-1-carbonyl)-2-cyclopropyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(3-benzoylpiperidine-1-carbonyl)-2-cyclopropyl-3H-pyrimidin-4-one
• 别名: 5-[(3-benzoyl-1-piperidinyl)carbonyl]-2-cyclopropyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.947183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4814835
• LogD (pH = 7.4): 1.4708765
• Log P: 1.481622
• 摩尔折射率: 96.4838 cm^3
• 极化性: 36.89378 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.3
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4