4-(4-{[(2,6-difluoro-3-methylphenyl)methyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide

• ChemBase ID: 860322
• Molecular Formular: C22H27F2N3O
• Molecular Mass: 387.4660864
• Monoisotopic Mass: 387.21221894
• SMILES: c1(c(c(ccc1F)C)F)CNC1CCN(c2ccc(C(=O)N(C)C)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1c(F)ccc(c1F)C)N(C)C
• InChI: InChI=1S/C22H27F2N3O/c1-15-4-9-20(23)19(21(15)24)14-25-17-10-12-27(13-11-17)18-7-5-16(6-8-18)22(28)26(2)3/h4-9,17,25H,10-14H2,1-3H3
• InChIKey: BNALKIDXIXCVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(2,6-difluoro-3-methylphenyl)methyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-(4-{[(2,6-difluoro-3-methylphenyl)methyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• Synonyms: 4-{4-[(2,6-difluoro-3-methylbenzyl)amino]-1-piperidinyl}-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8100568
• LogD (pH = 7.4): 2.5099657
• Log P: 3.5463386
• Molar Refractivity: 109.6014 cm^3
• Polarizability: 40.507915 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.25
• LOG S: -5.08
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5