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

• ChemBase编号: 579450
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H27FN4O2/c1-15-23-12-18(20(27)24-15)21(28)25(2)13-16-6-5-10-26(14-16)11-9-17-7-3-4-8-19(17)22/h3-4,7-8,12,16H,5-6,9-11,13-14H2,1-2H3,(H,23,24,27)
• InChIKey: SSQZSQGYIRAFLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.175972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5987462
• LogD (pH = 7.4): 0.10721649
• Log P: 0.9931676
• 摩尔折射率: 106.7939 cm^3
• 极化性: 40.52217 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 0.97
• LOG S: -2.85
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6