5-chloro-6-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-3-carboxylic acid

• ChemBase ID: 486672
• Molecular Formular: C18H22ClN5O2
• Molecular Mass: 375.85258
• Monoisotopic Mass: 375.14620265
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(c1ncc(C(=O)O)cc1Cl)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1ncc(cc1Cl)C(=O)O)nc[nH]2
• InChI: InChI=1S/C18H22ClN5O2/c1-2-24-6-3-14-15(22-11-21-14)18(24)4-7-23(8-5-18)16-13(19)9-12(10-20-16)17(25)26/h9-11H,2-8H2,1H3,(H,21,22)(H,25,26)
• InChIKey: HENRNJZELLEIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-3-carboxylic acid
• Synonyms: 5-chloro-6-(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8047869
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.62308973
• LogD (pH = 7.4): -0.72147423
• Log P: -0.591595
• Molar Refractivity: 101.2864 cm^3
• Polarizability: 37.8126 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.82
• LOG S: -4.35
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 3