6-methyl-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase ID: 536918
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CC(c2n(ccn2)Cc2ncccc2)CCC1
• Canonical SMILES: Cc1ccc(c(n1)N1CCCC(C1)c1nccn1Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C21H23N5O2/c1-15-7-8-18(21(27)28)20(24-15)25-11-4-5-16(13-25)19-23-10-12-26(19)14-17-6-2-3-9-22-17/h2-3,6-10,12,16H,4-5,11,13-14H2,1H3,(H,27,28)
• InChIKey: BNYCBKXMOBTYAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-methyl-2-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• Synonyms: 6-methyl-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6533506
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.33665928
• LogD (pH = 7.4): 0.46563068
• Log P: 0.53787845
• Molar Refractivity: 106.3588 cm^3
• Polarizability: 39.938168 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -1.5
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5