N-[(3,4-difluorophenyl)methyl]-3-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}propanamide

• ChemBase ID: 483746
• Molecular Formular: C25H30F2N2O2
• Molecular Mass: 428.5147064
• Monoisotopic Mass: 428.22753465
• SMILES: N1(CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C25H30F2N2O2/c1-31-24-9-3-2-7-21(24)8-5-15-29-14-4-6-19(18-29)11-13-25(30)28-17-20-10-12-22(26)23(27)16-20/h2-3,5,7-10,12,16,19H,4,6,11,13-15,17-18H2,1H3,(H,28,30)/b8-5+
• InChIKey: VZZRFQKHVRKRIW-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.350443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8427786
• LogD (pH = 7.4): 3.6133752
• Log P: 4.577732
• Molar Refractivity: 120.6278 cm^3
• Polarizability: 45.68162 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: 4.66
• LOG S: -5.72
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8