3-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 819140
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: c1(ncc(CN2CC(c3cc(C(=O)O)ccc3)CCC2)cn1)C1CCCCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C23H29N3O2/c27-23(28)20-9-4-8-19(12-20)21-10-5-11-26(16-21)15-17-13-24-22(25-14-17)18-6-2-1-3-7-18/h4,8-9,12-14,18,21H,1-3,5-7,10-11,15-16H2,(H,27,28)
• InChIKey: HQROMSTZQKEJAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7716374
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4406065
• LogD (pH = 7.4): 1.4243363
• Log P: 1.4443858
• Molar Refractivity: 111.0564 cm^3
• Polarizability: 42.463615 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.72
• LOG S: -5.14
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5