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

• ChemBase ID: 650821
• Molecular Formular: C20H22ClN3O2
• Molecular Mass: 371.86058
• Monoisotopic Mass: 371.14005464
• SMILES: [nH]1c(cc2c1ccc(c2)Cl)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C20H22ClN3O2/c21-16-5-6-19-15(9-16)10-17(23-19)11-22-20(25)14-3-1-7-24(12-14)13-18-4-2-8-26-18/h2,4-6,8-10,14,23H,1,3,7,11-13H2,(H,22,25)
• InChIKey: HWSQXVIDFYPAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.022974227
• LogD (pH = 7.4): 1.6958635
• Log P: 2.9679217
• Molar Refractivity: 102.3198 cm^3
• Polarizability: 40.582508 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.74
• LOG S: -4.25
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 5