N3-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 528656
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: c1(oc(cc1)CNC(=O)C1CN(C(=O)N)CCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C18H20ClN3O3/c19-15-6-2-1-5-14(15)16-8-7-13(25-16)10-21-17(23)12-4-3-9-22(11-12)18(20)24/h1-2,5-8,12H,3-4,9-11H2,(H2,20,24)(H,21,23)
• InChIKey: WTOGVECCTGPCSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperidine-1,3-dicarboxamide
• Synonyms: N~3~-{[5-(2-chlorophenyl)-2-furyl]methyl}piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1819515
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6852607
• LogD (pH = 7.4): 1.6852602
• Log P: 1.6852608
• Molar Refractivity: 94.7048 cm^3
• Polarizability: 37.590923 Å^3
• Polar Surface Area: 88.57 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: 1.89
• LOG S: -3.45
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 4