3-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 697233
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: n1c(C2CCN(Cc3cc(C(=O)O)ccc3)CC2)ccnc1C
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H21N3O2/c1-13-19-8-5-17(20-13)15-6-9-21(10-7-15)12-14-3-2-4-16(11-14)18(22)23/h2-5,8,11,15H,6-7,9-10,12H2,1H3,(H,22,23)
• InChIKey: MBGQLKPMQHUJTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid
• Synonyms: 3-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.613369
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4508908
• LogD (pH = 7.4): -0.46462023
• Log P: -0.448232
• Molar Refractivity: 89.5333 cm^3
• Polarizability: 33.985104 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -2.54
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4