3-{1-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 384993
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H21N3O5/c1-21-17(24)15(10-20-19(21)27)9-16(23)22-7-3-6-14(11-22)12-4-2-5-13(8-12)18(25)26/h2,4-5,8,10,14H,3,6-7,9,11H2,1H3,(H,20,27)(H,25,26)
• InChIKey: FECDLEPTGKSCAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9348032
• LogD (pH = 7.4): -2.6000066
• Log P: 0.5353978
• Molar Refractivity: 97.0699 cm^3
• Polarizability: 36.764122 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.06
• LOG S: -3.67
• Polar Surface Area: 112.47 Å^2
• Rotatable Bonds: 4