1-{1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase ID: 500365
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C22H28N4O2/c1-17(27)26-13-9-20-21(24-16-23-20)22(26)10-14-25(15-11-22)12-3-4-18-5-7-19(28-2)8-6-18/h3-8,16H,9-15H2,1-2H3,(H,23,24)/b4-3+
• InChIKey: LGRQFVHHTYEBMB-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• Synonyms: 5-acetyl-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.35
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3998476
• LogD (pH = 7.4): 0.57243866
• Log P: 1.2673978
• Molar Refractivity: 111.4873 cm^3
• Polarizability: 42.456417 Å^3
• Polar Surface Area: 61.46 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: 1.67
• LOG S: -3.4
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4