2-{2-[3-(acetamidomethyl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase ID: 391104
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H21N5O3/c1-12(24)21-10-13-3-2-8-23(11-13)18-20-7-5-15(22-18)16-9-14(17(25)26)4-6-19-16/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,21,24)(H,25,26)
• InChIKey: XPPPGVRUTRTCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(acetamidomethyl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{2-[3-(acetamidomethyl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• Synonyms: 2-(2-{3-[(acetylamino)methyl]piperidin-1-yl}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6471329
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.68014127
• LogD (pH = 7.4): -2.1196308
• Log P: 0.9410945
• Molar Refractivity: 96.1332 cm^3
• Polarizability: 37.29156 Å^3
• Polar Surface Area: 108.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.09
• LOG S: -2.72
• Polar Surface Area: 108.31 Å^2
• Rotatable Bonds: 5