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

• ChemBase ID: 715827
• Molecular Formular: C22H29FN4
• Molecular Mass: 368.4908632
• Monoisotopic Mass: 368.23762517
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(CC2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C/C=C/c1ccc(cc1)F)nc[nH]2
• InChI: InChI=1S/C22H29FN4/c1-2-12-27-14-9-20-21(25-17-24-20)22(27)10-15-26(16-11-22)13-3-4-18-5-7-19(23)8-6-18/h3-8,17H,2,9-16H2,1H3,(H,24,25)/b4-3+
• InChIKey: UOKCUMFTBPUHIA-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25950587
• LogD (pH = 7.4): 2.0454242
• Log P: 3.220207
• Molar Refractivity: 110.2419 cm^3
• Polarizability: 41.674366 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -3.65
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5