1'-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 449425
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(Cc1onc(c1)C)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)Cc1onc(c1)C)nc[nH]2)C
• InChI: InChI=1S/C20H29N5O/c1-15(2)4-8-25-9-5-18-19(22-14-21-18)20(25)6-10-24(11-7-20)13-17-12-16(3)23-26-17/h4,12,14H,5-11,13H2,1-3H3,(H,21,22)
• InChIKey: KYTDHKUQPLZQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(3-methylbut-2-en-1-yl)-1'-[(3-methylisoxazol-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7342452
• LogD (pH = 7.4): 0.49182385
• Log P: 1.3654218
• Molar Refractivity: 105.4635 cm^3
• Polarizability: 39.68962 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -1.99
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4