3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[1-(4-fluorophenyl)piperidin-4-yl]propanamide

• ChemBase编号: 386931
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NC1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)c1ccc(cc1)F)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H21FN4O3/c19-13-1-3-15(4-2-13)22-9-5-14(6-10-22)20-16(24)7-11-23-12-8-17(25)21-18(23)26/h1-4,8,12,14H,5-7,9-11H2,(H,20,24)(H,21,25,26)
• InChIKey: GRBHRGAJUJXARO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49496806
• LogD (pH = 7.4): 0.55798864
• Log P: 0.56074286
• 摩尔折射率: 94.5349 cm^3
• 极化性: 35.250977 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.1
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5