2-methoxy-1-{1'-[(4-methyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase ID: 566661
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1nc(c[nH]1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1[nH]cc(n1)C)nc[nH]2
• InChI: InChI=1S/C18H26N6O2/c1-13-9-19-15(22-13)10-23-7-4-18(5-8-23)17-14(20-12-21-17)3-6-24(18)16(25)11-26-2/h9,12H,3-8,10-11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: AALXHSBRPYEHEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{1'-[(4-methyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{1'-[(4-methyl-1H-imidazol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• Synonyms: 5-(methoxyacetyl)-1'-[(4-methyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.340576
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.798024
• LogD (pH = 7.4): -1.3722522
• Log P: -1.2729017
• Molar Refractivity: 98.0322 cm^3
• Polarizability: 37.565132 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.51
• LOG S: -2.69
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 4