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

• ChemBase ID: 862894
• Molecular Formular: C20H20ClN5O2
• Molecular Mass: 397.8581
• Monoisotopic Mass: 397.13055259
• SMILES: n1c(C(=O)O)c(ccc1N1CC(c2n(Cc3cnccc3)ccn2)CCC1)Cl
• Canonical SMILES: OC(=O)c1nc(ccc1Cl)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H20ClN5O2/c21-16-5-6-17(24-18(16)20(27)28)25-9-2-4-15(13-25)19-23-8-10-26(19)12-14-3-1-7-22-11-14/h1,3,5-8,10-11,15H,2,4,9,12-13H2,(H,27,28)
• InChIKey: IAXZDNXBAJVSRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2070011
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6156286
• LogD (pH = 7.4): 1.3557338
• Log P: 1.8009229
• Molar Refractivity: 106.7223 cm^3
• Polarizability: 40.104553 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: 1.11
• LOG S: -1.75
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5