N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide

• ChemBase ID: 576948
• Molecular Formular: C27H36N2O2
• Molecular Mass: 420.58694
• Monoisotopic Mass: 420.2776784
• SMILES: c1(C(=O)N(C(C2CCN(CC3CC=CCC3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)CC1CCC=CC1)Cc1ccccc1
• InChI: InChI=1S/C27H36N2O2/c1-21-25(15-18-31-21)27(30)28(2)26(19-22-9-5-3-6-10-22)24-13-16-29(17-14-24)20-23-11-7-4-8-12-23/h3-7,9-10,15,18,23-24,26H,8,11-14,16-17,19-20H2,1-2H3
• InChIKey: MCKYFIBRYHNAPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC Traditional name: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• Synonyms: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N,2-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4560328
• LogD (pH = 7.4): 2.291475
• Log P: 4.923715
• Molar Refractivity: 128.7614 cm^3
• Polarizability: 48.854626 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.83
• LOG S: -4.44
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 7