5-[4-(benzyloxy)piperidine-1-carbonyl]-2-cyclopropyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 413278
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C20H23N3O3/c24-19-17(12-21-18(22-19)15-6-7-15)20(25)23-10-8-16(9-11-23)26-13-14-4-2-1-3-5-14/h1-5,12,15-16H,6-11,13H2,(H,21,22,24)
• InChIKey: AOXIMYQRSVYDAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(benzyloxy)piperidine-1-carbonyl]-2-cyclopropyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-(benzyloxy)piperidine-1-carbonyl]-2-cyclopropyl-3H-pyrimidin-4-one
• 别名: 5-{[4-(benzyloxy)piperidin-1-yl]carbonyl}-2-cyclopropylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.947189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.183885
• LogD (pH = 7.4): 1.1732787
• Log P: 1.1840241
• 摩尔折射率: 97.5269 cm^3
• 极化性: 37.52533 Å^3
• 极化表面积: 71.0 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: 0.93
• LOG S: -2.57
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5