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

• ChemBase ID: 709984
• Molecular Formular: C23H31FN4
• Molecular Mass: 382.5174432
• Monoisotopic Mass: 382.25327523
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(CC2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C/C=C/c1ccc(cc1)F)nc[nH]2
• InChI: InChI=1S/C23H31FN4/c1-2-3-14-28-15-10-21-22(26-18-25-21)23(28)11-16-27(17-12-23)13-4-5-19-6-8-20(24)9-7-19/h4-9,18H,2-3,10-17H2,1H3,(H,25,26)/b5-4+
• InChIKey: VJRYQYLSNXSGQC-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20125715
• LogD (pH = 7.4): 2.495865
• Log P: 3.6647756
• Molar Refractivity: 114.8429 cm^3
• Polarizability: 43.51778 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.79
• LOG S: -4.22
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6