N-[(5-chlorothiophen-2-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 790043
• Molecular Formular: C16H19ClN2O2S
• Molecular Mass: 338.85226
• Monoisotopic Mass: 338.08557654
• SMILES: C1(C(=O)NCc2sc(cc2)Cl)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccc(s1)Cl
• InChI: InChI=1S/C16H19ClN2O2S/c17-15-6-5-14(22-15)9-18-16(20)12-3-1-7-19(10-12)11-13-4-2-8-21-13/h2,4-6,8,12H,1,3,7,9-11H2,(H,18,20)
• InChIKey: MDSDRIYQXYQZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.175227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12505734
• LogD (pH = 7.4): 1.8701224
• Log P: 3.0280359
• Molar Refractivity: 87.4056 cm^3
• Polarizability: 34.139412 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.68
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5