N-[(3,4-difluorophenyl)methyl]-3-[1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 408614
• 分子式: C20H22F2N4O3
• 平均质量: 404.4104864
• 单一同位素质量: 404.16599702
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H22F2N4O3/c21-16-5-3-14(8-17(16)22)9-24-18(27)6-4-13-2-1-7-26(11-13)20(29)15-10-23-12-25-19(15)28/h3,5,8,10,12-13H,1-2,4,6-7,9,11H2,(H,24,27)(H,23,25,28)
• InChIKey: OGNMEMJYJUMXJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(4-oxo-3H-pyrimidine-5-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 9.153494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8806242
• LogD (pH = 7.4): 0.87399334
• Log P: 0.8807149
• 摩尔折射率: 101.7944 cm^3
• 极化性: 38.245365 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.94
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6