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

• ChemBase ID: 348861
• Molecular Formular: C22H34N6
• Molecular Mass: 382.54556
• Monoisotopic Mass: 382.28449512
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(Cc1n(ccn1)CCC)CC2
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)N(CC=C(C)C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H34N6/c1-4-10-27-15-9-23-20(27)16-26-13-7-22(8-14-26)21-19(24-17-25-21)6-12-28(22)11-5-18(2)3/h5,9,15,17H,4,6-8,10-14,16H2,1-3H3,(H,24,25)
• InChIKey: VQVOWFQDGONGTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8920793
• LogD (pH = 7.4): 1.5497913
• Log P: 2.0072079
• Molar Refractivity: 116.0036 cm^3
• Polarizability: 44.21381 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -3.14
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 6