N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 550954
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(F)cc3)CCC2)C)c(=O)[nH]cnc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cnc[nH]c1=O)C
• InChI: InChI=1S/C20H25FN4O2/c1-24(20(27)18-11-22-14-23-19(18)26)12-16-3-2-9-25(13-16)10-8-15-4-6-17(21)7-5-15/h4-7,11,14,16H,2-3,8-10,12-13H2,1H3,(H,22,23,26)
• InChIKey: UZUXZTVETZJBED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.406021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8624152
• LogD (pH = 7.4): -0.2908776
• Log P: 0.8444851
• 摩尔折射率: 102.3034 cm^3
• 极化性: 38.6848 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: 0.36
• LOG S: -2.22
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6