1-cyclopropyl-N-(furan-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 562361
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: N1(CC(C(=O)N(Cc2sccc2)Cc2occc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)N(Cc1cccs1)Cc1ccco1
• InChI: InChI=1S/C19H22N2O3S/c22-18-8-5-14(11-21(18)15-6-7-15)19(23)20(12-16-3-1-9-24-16)13-17-4-2-10-25-17/h1-4,9-10,14-15H,5-8,11-13H2
• InChIKey: MFSHZKQIMWKSSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-N-(furan-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-N-(furan-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1-cyclopropyl-N-(2-furylmethyl)-6-oxo-N-(2-thienylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9953355
• LogD (pH = 7.4): 1.9953357
• Log P: 1.9953357
• Molar Refractivity: 95.1743 cm^3
• Polarizability: 36.69143 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.58
• LOG S: -3.16
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6