5-cyclopropanecarbonyl-1'-[(5-ethylpyridin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 592128
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H29N5O/c1-2-16-3-6-18(23-13-16)14-26-11-8-22(9-12-26)20-19(24-15-25-20)7-10-27(22)21(28)17-4-5-17/h3,6,13,15,17H,2,4-5,7-12,14H2,1H3,(H,24,25)
• InChIKey: MIVCYPPGPDRVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-[(5-ethylpyridin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-[(5-ethylpyridin-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-[(5-ethylpyridin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43277463
• LogD (pH = 7.4): 1.221799
• Log P: 1.4167391
• Molar Refractivity: 109.0678 cm^3
• Polarizability: 42.08316 Å^3
• Polar Surface Area: 65.12 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: 0.88
• LOG S: -1.42
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4