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

• ChemBase编号: 726411
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C20H23F2N3O2/c1-13-23-11-16(20(27)24-13)9-19(26)25-8-2-3-14(12-25)4-5-15-6-7-17(21)10-18(15)22/h6-7,10-11,14H,2-5,8-9,12H2,1H3,(H,23,24,27)
• InChIKey: FILSLEINAXSKMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1747646
• LogD (pH = 7.4): 2.1693077
• Log P: 2.1748872
• 摩尔折射率: 97.9322 cm^3
• 极化性: 36.882393 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 2.92
• LOG S: -4.43
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5