3-[1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 852741
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: C(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)c1c(ncnc1)C
• Canonical SMILES: O=C(c1cncnc1C)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H19N3O3/c1-12-16(9-19-11-20-12)17(22)21-7-3-6-15(10-21)13-4-2-5-14(8-13)18(23)24/h2,4-5,8-9,11,15H,3,6-7,10H2,1H3,(H,23,24)
• InChIKey: YZAYOJPNWTZEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(4-methylpyrimidin-5-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.041619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.015614662
• LogD (pH = 7.4): -1.6492764
• Log P: 1.4858239
• Molar Refractivity: 90.1504 cm^3
• Polarizability: 33.560337 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -2.53
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 3