N-[(3,4-difluorophenyl)methyl]-3-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 712740
• Molecular Formular: C24H30F2N2O2
• Molecular Mass: 416.5040064
• Monoisotopic Mass: 416.22753465
• SMILES: N1(Cc2cc(c(cc2)OC)C)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H30F2N2O2/c1-17-12-20(6-9-23(17)30-2)16-28-11-3-4-18(15-28)7-10-24(29)27-14-19-5-8-21(25)22(26)13-19/h5-6,8-9,12-13,18H,3-4,7,10-11,14-16H2,1-2H3,(H,27,29)
• InChIKey: LPAHRBWAFCZNEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-[1-(4-methoxy-3-methylbenzyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.333323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3648875
• LogD (pH = 7.4): 3.0231113
• Log P: 4.481238
• Molar Refractivity: 115.3504 cm^3
• Polarizability: 43.937016 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.58
• LOG S: -5.31
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7