N1-[4-(4-chlorophenoxy)phenyl]-N3-methylpiperidine-1,3-dicarboxamide

• ChemBase ID: 530864
• Molecular Formular: C20H22ClN3O3
• Molecular Mass: 387.85998
• Monoisotopic Mass: 387.13496926
• SMILES: C(=O)(N1CC(C(=O)NC)CCC1)Nc1ccc(Oc2ccc(Cl)cc2)cc1
• Canonical SMILES: CNC(=O)C1CCCN(C1)C(=O)Nc1ccc(cc1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C20H22ClN3O3/c1-22-19(25)14-3-2-12-24(13-14)20(26)23-16-6-10-18(11-7-16)27-17-8-4-15(21)5-9-17/h4-11,14H,2-3,12-13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: UMKIAQGFMSRPEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-[4-(4-chlorophenoxy)phenyl]-N3-methylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N1-[4-(4-chlorophenoxy)phenyl]-N3-methylpiperidine-1,3-dicarboxamide
• Synonyms: N~1~-[4-(4-chlorophenoxy)phenyl]-N~3~-methylpiperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.87593
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.074846
• LogD (pH = 7.4): 3.074846
• Log P: 3.0748463
• Molar Refractivity: 105.3835 cm^3
• Polarizability: 40.07988 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -4.08
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4