N-(3,4-dimethylphenyl)-1-(furan-3-carbonyl)piperidin-3-amine

• ChemBase ID: 476425
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)c1cocc1
• Canonical SMILES: Cc1ccc(cc1C)NC1CCCN(C1)C(=O)c1cocc1
• InChI: InChI=1S/C18H22N2O2/c1-13-5-6-16(10-14(13)2)19-17-4-3-8-20(11-17)18(21)15-7-9-22-12-15/h5-7,9-10,12,17,19H,3-4,8,11H2,1-2H3
• InChIKey: CRTLJLUBCQPOPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-1-(furan-3-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-1-(furan-3-carbonyl)piperidin-3-amine
• Synonyms: N-(3,4-dimethylphenyl)-1-(3-furoyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0288143
• LogD (pH = 7.4): 3.1761453
• Log P: 3.17839
• Molar Refractivity: 89.0196 cm^3
• Polarizability: 32.76942 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.13
• LOG S: -4.34
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3