N3-[(2-chloro-4-fluorophenyl)methyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 414678
• Molecular Formular: C14H17ClFN3O2
• Molecular Mass: 313.7550832
• Monoisotopic Mass: 313.0993327
• SMILES: N1(C(=O)N)CC(C(=O)NCc2c(cc(cc2)F)Cl)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H17ClFN3O2/c15-12-6-11(16)4-3-9(12)7-18-13(20)10-2-1-5-19(8-10)14(17)21/h3-4,6,10H,1-2,5,7-8H2,(H2,17,21)(H,18,20)
• InChIKey: YUBYAZCXZBLLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(2-chloro-4-fluorophenyl)methyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[(2-chloro-4-fluorophenyl)methyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~-(2-chloro-4-fluorobenzyl)-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.881909
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2004894
• LogD (pH = 7.4): 1.2004895
• Log P: 1.2004895
• Molar Refractivity: 77.5166 cm^3
• Polarizability: 29.54858 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: -0.25
• LOG S: -2.58
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3