2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

• ChemBase编号: 325483
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1F)C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C21H27FN4O3/c1-25(19(27)11-17-12-23-21(29)24-20(17)28)13-15-5-4-9-26(14-15)10-8-16-6-2-3-7-18(16)22/h2-3,6-7,12,15H,4-5,8-11,13-14H2,1H3,(H2,23,24,28,29)
• InChIKey: FLEXGTLVWPKJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• 别名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.712642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9991606
• LogD (pH = 7.4): -0.28185448
• Log P: 0.7477667
• 摩尔折射率: 107.9627 cm^3
• 极化性: 41.03799 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.73
• LOG S: -3.61
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7