N-[(2-fluorophenyl)methyl]-3-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}propanamide

• ChemBase ID: 704875
• Molecular Formular: C25H31FN2O2
• Molecular Mass: 410.5242432
• Monoisotopic Mass: 410.23695646
• SMILES: N1(CC(CCC(=O)NCc2c(F)cccc2)CCC1)C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C25H31FN2O2/c1-30-24-13-5-3-9-21(24)11-7-17-28-16-6-8-20(19-28)14-15-25(29)27-18-22-10-2-4-12-23(22)26/h2-5,7,9-13,20H,6,8,14-19H2,1H3,(H,27,29)/b11-7+
• InChIKey: STLANVPBNLOVOP-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorobenzyl)-3-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.089603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7000767
• LogD (pH = 7.4): 3.4706733
• Log P: 4.43503
• Molar Refractivity: 120.4114 cm^3
• Polarizability: 46.025543 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.59
• LOG S: -5.26
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8