5-(2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 637967
• 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(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C20H23F2N3O2/c1-13-23-11-15(20(27)24-13)10-19(26)25-9-3-4-14(12-25)7-8-16-17(21)5-2-6-18(16)22/h2,5-6,11,14H,3-4,7-10,12H2,1H3,(H,23,24,27)
• InChIKey: GNOKRHOZLCPVIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3H-pyrimidin-4-one
• 别名: 5-(2-{3-[2-(2,6-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): 2.1747715
• LogD (pH = 7.4): 2.1693077
• Log P: 2.1748872
• 摩尔折射率: 97.9322 cm^3
• 极化性: 36.884117 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