4-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-1-methylpiperidine

• ChemBase ID: 678427
• Molecular Formular: C20H29FN2
• Molecular Mass: 316.4560632
• Monoisotopic Mass: 316.23147716
• SMILES: N1(CCC(C2CCN(CC2)C)CC1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C20H29FN2/c1-22-13-8-18(9-14-22)19-10-15-23(16-11-19)12-2-3-17-4-6-20(21)7-5-17/h2-7,18-19H,8-16H2,1H3/b3-2+
• InChIKey: NHQUUYABKZOQTF-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-1-methylpiperidine
• IUPAC Traditional name: 4-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-1-methylpiperidine
• Synonyms: 1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-1'-methyl-4,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5017388
• LogD (pH = 7.4): 0.69672775
• Log P: 3.779337
• Molar Refractivity: 97.5008 cm^3
• Polarizability: 37.203968 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.97
• LOG S: -3.89
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4