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

• ChemBase ID: 794561
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CCn1c(CN2CCC3(CC2)N(C)CCc2c3nc[nH]2)nc2c1cccc2
• InChI: InChI=1S/C21H28N6/c1-3-27-18-7-5-4-6-16(18)24-19(27)14-26-12-9-21(10-13-26)20-17(22-15-23-20)8-11-25(21)2/h4-7,15H,3,8-14H2,1-2H3,(H,22,23)
• InChIKey: CONADCLPPHWQJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(1-ethyl-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): -1.7608236
• LogD (pH = 7.4): 0.756869
• Log P: 1.5281676
• Molar Refractivity: 108.3171 cm^3
• Polarizability: 42.76999 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: 2.48
• LOG S: -2.97
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 3