3-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide

• ChemBase ID: 476845
• Molecular Formular: C23H28F2N2O3
• Molecular Mass: 418.4768264
• Monoisotopic Mass: 418.20679921
• SMILES: c1(c(cc(cc1)F)F)CN1CCC(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H28F2N2O3/c1-29-19-6-7-21(22(14-19)30-2)26-23(28)8-3-16-9-11-27(12-10-16)15-17-4-5-18(24)13-20(17)25/h4-7,13-14,16H,3,8-12,15H2,1-2H3,(H,26,28)
• InChIKey: VXRFTFHNNWNKRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8036888
• LogD (pH = 7.4): 3.5204475
• Log P: 4.0252867
• Molar Refractivity: 113.7952 cm^3
• Polarizability: 42.87206 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.95
• LOG S: -4.69
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6