N-(1-benzofuran-2-ylmethyl)-1-cyclopentanecarbonylpiperidine-4-carboxamide

• ChemBase ID: 713723
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCc2oc3c(c2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1cc2c(o1)cccc2
• InChI: InChI=1S/C21H26N2O3/c24-20(22-14-18-13-17-7-3-4-8-19(17)26-18)15-9-11-23(12-10-15)21(25)16-5-1-2-6-16/h3-4,7-8,13,15-16H,1-2,5-6,9-12,14H2,(H,22,24)
• InChIKey: BSPNTRUXOULAPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzofuran-2-ylmethyl)-1-cyclopentanecarbonylpiperidine-4-carboxamide
• IUPAC Traditional name: N-(1-benzofuran-2-ylmethyl)-1-cyclopentanecarbonylpiperidine-4-carboxamide
• Synonyms: N-(1-benzofuran-2-ylmethyl)-1-(cyclopentylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3794382
• LogD (pH = 7.4): 2.379439
• Log P: 2.379439
• Molar Refractivity: 99.2925 cm^3
• Polarizability: 39.599983 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.041873

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -4.08
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4