5-propyl-1'-(5-propyl-1,2-oxazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 709678
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC2(CC1)N(CCC)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H29N5O2/c1-3-5-15-13-17(23-27-15)19(26)24-11-7-20(8-12-24)18-16(21-14-22-18)6-10-25(20)9-4-2/h13-14H,3-12H2,1-2H3,(H,21,22)
• InChIKey: OSVUZCHGFGOYIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-1'-(5-propyl-1,2-oxazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-propyl-1'-(5-propyl-1,2-oxazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-propyl-1'-[(5-propylisoxazol-3-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40530595
• LogD (pH = 7.4): 1.1230401
• Log P: 1.7412331
• Molar Refractivity: 105.3807 cm^3
• Polarizability: 39.43247 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -2.8
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 5