5-butyl-1'-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 663551
• Molecular Formular: C22H36N6
• Molecular Mass: 384.56144
• Monoisotopic Mass: 384.30014518
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1c(nn(c1)CCC)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1cn(nc1C)CCC)nc[nH]2
• InChI: InChI=1S/C22H36N6/c1-4-6-11-27-12-7-20-21(24-17-23-20)22(27)8-13-26(14-9-22)15-19-16-28(10-5-2)25-18(19)3/h16-17H,4-15H2,1-3H3,(H,23,24)
• InChIKey: DRASIYPMSDVCBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-1'-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-butyl-1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-butyl-1'-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3512175
• LogD (pH = 7.4): 1.3387566
• Log P: 2.3507185
• Molar Refractivity: 127.0754 cm^3
• Polarizability: 44.363937 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -3.16
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 7