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

• ChemBase编号: 498527
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H20FN3O2/c1-12-20-11-14(18(24)21-12)10-17(23)22-9-3-2-4-16(22)13-5-7-15(19)8-6-13/h5-8,11,16H,2-4,9-10H2,1H3,(H,20,21,24)
• InChIKey: ANPIGIMMJCTZCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[2-(4-fluorophenyl)-1-piperidinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.235146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4284089
• LogD (pH = 7.4): 1.422932
• Log P: 1.4285113
• 摩尔折射率: 88.23 cm^3
• 极化性: 33.55835 Å^3
• 极化表面积: 61.77 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: 1.94
• LOG S: -3.26
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3