5-(2-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 790605
• Molecular Formular: C18H20F2N4O3
• Molecular Mass: 378.3732064
• Monoisotopic Mass: 378.15034696
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H20F2N4O3/c1-10-13(17(26)23-18(27)21-10)8-16(25)24-6-2-3-12(9-24)22-11-4-5-14(19)15(20)7-11/h4-5,7,12,22H,2-3,6,8-9H2,1H3,(H2,21,23,26,27)
• InChIKey: MHSKBMWLEKAULU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(2-{3-[(3,4-difluorophenyl)amino]-1-piperidinyl}-2-oxoethyl)-6-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937777
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5254136
• LogD (pH = 7.4): 0.5312031
• Log P: 0.53253603
• Molar Refractivity: 95.9543 cm^3
• Polarizability: 35.01974 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.49
• LOG S: -4.08
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 4