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

• ChemBase ID: 441741
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1nccc(n1)c1nccc(c1)C(=O)O)CC
• InChI: InChI=1S/C20H25N5O3/c1-3-24(4-2)18(26)15-6-5-11-25(13-15)20-22-10-8-16(23-20)17-12-14(19(27)28)7-9-21-17/h7-10,12,15H,3-6,11,13H2,1-2H3,(H,27,28)
• InChIKey: BCURSKPPAYNVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6465871
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.37071532
• LogD (pH = 7.4): -1.0687734
• Log P: 1.9933773
• Molar Refractivity: 105.9291 cm^3
• Polarizability: 40.967445 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.27
• LOG S: -3.93
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 6