N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 721269
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)c(=O)[nH]cnc1
• Canonical SMILES: CCN(C(=O)c1cnc[nH]c1=O)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H27FN4O2/c1-2-26(21(28)19-12-23-15-24-20(19)27)14-17-6-4-9-25(13-17)10-8-16-5-3-7-18(22)11-16/h3,5,7,11-12,15,17H,2,4,6,8-10,13-14H2,1H3,(H,23,24,27)
• InChIKey: XOXZQRHJGSXCTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.273046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.277731
• LogD (pH = 7.4): 0.4354341
• Log P: 1.3579628
• 摩尔折射率: 107.052 cm^3
• 极化性: 40.520836 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.78
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7