1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 645292
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C24H26N2O3/c27-23(25-20-4-1-3-19(15-20)22-5-2-12-29-22)17-8-10-26(11-9-17)24(28)21-14-16-6-7-18(21)13-16/h1-7,12,15-18,21H,8-11,13-14H2,(H,25,27)/t16-,18+,21-/m1/s1
• InChIKey: HSNFADDCAVQWLF-PLMTUMEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-N-[3-(2-furyl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778108
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0492702
• LogD (pH = 7.4): 3.0492723
• Log P: 3.0492725
• Molar Refractivity: 113.4584 cm^3
• Polarizability: 43.90573 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -5.76
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4