1'-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 599685
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)C1Cc3c(OC1)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)C1COc3c(C1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H28N4O2/c1-2-26-10-7-18-20(24-15-23-18)22(26)8-11-25(12-9-22)21(27)17-13-16-5-3-4-6-19(16)28-14-17/h3-6,15,17H,2,7-14H2,1H3,(H,23,24)
• InChIKey: SVLBVJKCJYRLGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64018023
• LogD (pH = 7.4): 0.8489809
• Log P: 1.3495176
• Molar Refractivity: 108.7155 cm^3
• Polarizability: 41.818867 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -4.03
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 2