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

• ChemBase ID: 863335
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(c2ncncc2)CCC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C17H19N3O2/c21-17(22)15-6-2-1-4-13(15)10-20-9-3-5-14(11-20)16-7-8-18-12-19-16/h1-2,4,6-8,12,14H,3,5,9-11H2,(H,21,22)
• InChIKey: HOCNWBDPDBCYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2306237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.52580684
• LogD (pH = 7.4): -0.5324067
• Log P: -0.5247193
• Molar Refractivity: 84.7549 cm^3
• Polarizability: 32.22063 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: 1.38
• LOG S: -2.55
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4