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

• ChemBase ID: 533646
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(CC2)Cc1nc(ccc1)C
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1cccc(n1)C)nc[nH]2
• InChI: InChI=1S/C20H27N5O/c1-3-18(26)25-10-7-17-19(22-14-21-17)20(25)8-11-24(12-9-20)13-16-6-4-5-15(2)23-16/h4-6,14H,3,7-13H2,1-2H3,(H,21,22)
• InChIKey: JOINTSFNSVYENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4548947
• LogD (pH = 7.4): 0.27060726
• Log P: 0.51085883
• Molar Refractivity: 101.2448 cm^3
• Polarizability: 39.129578 Å^3
• Polar Surface Area: 65.12 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: 0.51
• LOG S: -0.91
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3