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

• ChemBase编号: 336539
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2ccc(F)cc2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H23FN4O3/c21-16-4-1-15(2-5-16)11-23-18(26)6-3-14-7-9-25(10-8-14)20(28)17-12-22-13-24-19(17)27/h1-2,4-5,12-14H,3,6-11H2,(H,23,26)(H,22,24,27)
• InChIKey: BEZBKMHKTHGROC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.153501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65996575
• LogD (pH = 7.4): 0.6533377
• Log P: 0.6600593
• 摩尔折射率: 101.655 cm^3
• 极化性: 38.493153 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: -0.74
• LOG S: -2.69
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6