1-{3-[2-(3-fluorophenyl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 768936
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H20FN3O3/c19-14-5-3-4-13(12-14)15-6-1-2-9-22(15)17(24)8-11-21-10-7-16(23)20-18(21)25/h3-5,7,10,12,15H,1-2,6,8-9,11H2,(H,20,23,25)
• InChIKey: BJFBMOSTEWSFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-fluorophenyl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[2-(3-fluorophenyl)piperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[2-(3-fluorophenyl)-1-piperidinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5010753
• LogD (pH = 7.4): 1.4992375
• Log P: 1.5010989
• 摩尔折射率: 89.9068 cm^3
• 极化性: 34.08519 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.08
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 4