2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

• ChemBase编号: 317557
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1F)C)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C21H27FN4O3/c1-24(20(28)15-26-12-9-19(27)23-21(26)29)13-16-5-4-10-25(14-16)11-8-17-6-2-3-7-18(17)22/h2-3,6-7,9,12,16H,4-5,8,10-11,13-15H2,1H3,(H,23,27,29)
• InChIKey: DPMODWAXWBONKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(2,4-dioxo-3H-pyrimidin-1-yl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• 别名: 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.780117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8173939
• LogD (pH = 7.4): -0.09974735
• Log P: 0.9413279
• 摩尔折射率: 108.3205 cm^3
• 极化性: 41.03799 Å^3
• 极化表面积: 72.96 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: 0.98
• LOG S: -2.97
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 7