N3-[(2,6-difluoro-3-methoxyphenyl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 842922
• Molecular Formular: C17H23F2N3O3
• Molecular Mass: 355.3796264
• Monoisotopic Mass: 355.17074805
• SMILES: C(=O)(N1CC(C(=O)NCc2c(c(ccc2F)OC)F)CCC1)N(C)C
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)C1CCCN(C1)C(=O)N(C)C)F
• InChI: InChI=1S/C17H23F2N3O3/c1-21(2)17(24)22-8-4-5-11(10-22)16(23)20-9-12-13(18)6-7-14(25-3)15(12)19/h6-7,11H,4-5,8-10H2,1-3H3,(H,20,23)
• InChIKey: GPVVCHMJISJQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(2,6-difluoro-3-methoxyphenyl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[(2,6-difluoro-3-methoxyphenyl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-(2,6-difluoro-3-methoxybenzyl)-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.033452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0288275
• LogD (pH = 7.4): 1.0288275
• Log P: 1.0288277
• Molar Refractivity: 89.1848 cm^3
• Polarizability: 33.571407 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.33
• LOG S: -2.93
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4