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

• ChemBase编号: 374074
• 分子式: C18H20F2N4O3
• 平均质量: 378.3732064
• 单一同位素质量: 378.15034696
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H20F2N4O3/c1-23-17(26)11(9-21-18(23)27)7-16(25)24-6-2-3-13(10-24)22-12-4-5-14(19)15(20)8-12/h4-5,8-9,13,22H,2-3,6-7,10H2,1H3,(H,21,27)
• InChIKey: APXKTDHDPAKWER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54718757
• LogD (pH = 7.4): 0.55375296
• Log P: 0.5541394
• 摩尔折射率: 95.0319 cm^3
• 极化性: 35.01974 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 2.35
• LOG S: -3.97
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 4