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

• ChemBase ID: 426682
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)Cn1c(ncc1)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)Cn1ccnc1C)nc[nH]2
• InChI: InChI=1S/C19H28N6O/c1-3-8-25-9-4-16-18(22-14-21-16)19(25)5-10-23(11-6-19)17(26)13-24-12-7-20-15(24)2/h7,12,14H,3-6,8-11,13H2,1-2H3,(H,21,22)
• InChIKey: ZGTFCEOMAGDOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)-1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-methylimidazol-1-yl)-1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• Synonyms: 1'-[(2-methyl-1H-imidazol-1-yl)acetyl]-5-propyl-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): -3.4045131
• LogD (pH = 7.4): -1.0696888
• Log P: -0.12714382
• Molar Refractivity: 101.1566 cm^3
• Polarizability: 38.61501 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -2.44
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4