4-[(1E)-3-[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]prop-1-en-1-yl]-2-methoxyphenol

• ChemBase ID: 340387
• Molecular Formular: C25H33FN2O2
• Molecular Mass: 412.5401232
• Monoisotopic Mass: 412.25260653
• SMILES: N1(CCc2ccc(F)cc2)CCC(CN(C/C=C/c2cc(c(cc2)O)OC)C)CC1
• Canonical SMILES: COc1cc(/C=C/CN(CC2CCN(CC2)CCc2ccc(cc2)F)C)ccc1O
• InChI: InChI=1S/C25H33FN2O2/c1-27(14-3-4-21-7-10-24(29)25(18-21)30-2)19-22-12-16-28(17-13-22)15-11-20-5-8-23(26)9-6-20/h3-10,18,22,29H,11-17,19H2,1-2H3/b4-3+
• InChIKey: RUABRPAONACXAU-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-3-[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]prop-1-en-1-yl]-2-methoxyphenol
• IUPAC Traditional name: 4-[(1E)-3-[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]prop-1-en-1-yl]-2-methoxyphenol
• Synonyms: 4-{(1E)-3-[({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]-1-propen-1-yl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7244235
• LogD (pH = 7.4): 1.1953351
• Log P: 4.234563
• Molar Refractivity: 123.2165 cm^3
• Polarizability: 46.876503 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.32
• LOG S: -4.6
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8