5-chloro-2-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenol

• ChemBase ID: 665017
• Molecular Formular: C19H23ClN4O2
• Molecular Mass: 374.86452
• Monoisotopic Mass: 374.15095368
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1c(cc(cc1)Cl)O)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(cc1O)Cl)nc[nH]2
• InChI: InChI=1S/C19H23ClN4O2/c1-2-24-8-5-15-17(22-12-21-15)19(24)6-9-23(10-7-19)18(26)14-4-3-13(20)11-16(14)25/h3-4,11-12,25H,2,5-10H2,1H3,(H,21,22)
• InChIKey: SIBXFGWTQWERTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenol
• IUPAC Traditional name: 5-chloro-2-({5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenol
• Synonyms: 5-chloro-2-[(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2455688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32013828
• LogD (pH = 7.4): 1.5354681
• Log P: 1.4539851
• Molar Refractivity: 102.2977 cm^3
• Polarizability: 38.637222 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -3.26
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 2