3-[1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 681909
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C23H22N4O3/c24-23-25-13-19(20(26-23)15-6-2-1-3-7-15)21(28)27-11-5-10-18(14-27)16-8-4-9-17(12-16)22(29)30/h1-4,6-9,12-13,18H,5,10-11,14H2,(H,29,30)(H2,24,25,26)
• InChIKey: FBIACOPDPBCTNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(2-amino-4-phenylpyrimidin-5-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.102689214
• Log P: 2.9199662
• Molar Refractivity: 114.9695 cm^3
• Polarizability: 43.858814 Å^3
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.076157
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7666615

供应商提供(Chembridge)

• Log P: 2.38
• LOG S: -4.17
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2