5-methyl-1'-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 517549
• Molecular Formular: C22H30N6
• Molecular Mass: 378.5138
• Monoisotopic Mass: 378.25319499
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CC(n1c(CN2CCC3(CC2)N(C)CCc2c3nc[nH]2)nc2c1cccc2)C
• InChI: InChI=1S/C22H30N6/c1-16(2)28-19-7-5-4-6-17(19)25-20(28)14-27-12-9-22(10-13-27)21-18(23-15-24-21)8-11-26(22)3/h4-7,15-16H,8-14H2,1-3H3,(H,23,24)
• InChIKey: QJQDMVYDEQPWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1'-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3275907
• LogD (pH = 7.4): 1.1785439
• Log P: 1.9447427
• Molar Refractivity: 112.7359 cm^3
• Polarizability: 44.61553 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -3.36
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 3