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

• ChemBase ID: 624297
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C/C=C/c1ccc(cc1)OC)nc[nH]2
• InChI: InChI=1S/C22H30N4O/c1-3-26-14-10-20-21(24-17-23-20)22(26)11-15-25(16-12-22)13-4-5-18-6-8-19(27-2)9-7-18/h4-9,17H,3,10-16H2,1-2H3,(H,23,24)/b5-4+
• InChIKey: NIGTWAHXGXVDQB-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-ethyl-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-ethyl-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: 12.955438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1612316
• LogD (pH = 7.4): 1.158201
• Log P: 2.3973114
• Molar Refractivity: 111.9647 cm^3
• Polarizability: 42.716362 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -3.14
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5