1-{2-[2-(3-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 462276
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H20FN3O3/c1-12-10-21(18(25)20-17(12)24)11-16(23)22-8-3-2-7-15(22)13-5-4-6-14(19)9-13/h4-6,9-10,15H,2-3,7-8,11H2,1H3,(H,20,24,25)
• InChIKey: GZFUMIIVSZLERD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[2-(3-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[2-(3-fluorophenyl)-1-piperidinyl]-2-oxoethyl}-5-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.751405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6596125
• LogD (pH = 7.4): 1.6577293
• Log P: 1.6596366
• 摩尔折射率: 89.5645 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 3