1-(1-benzofuran-2-carbonyl)-N-(3,4-dimethylphenyl)piperidin-3-amine

• ChemBase ID: 728063
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)C)C)CCC2)oc2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H24N2O2/c1-15-9-10-18(12-16(15)2)23-19-7-5-11-24(14-19)22(25)21-13-17-6-3-4-8-20(17)26-21/h3-4,6,8-10,12-13,19,23H,5,7,11,14H2,1-2H3
• InChIKey: IXIQVGXOKJTBOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-carbonyl)-N-(3,4-dimethylphenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(1-benzofuran-2-carbonyl)-N-(3,4-dimethylphenyl)piperidin-3-amine
• Synonyms: 1-(1-benzofuran-2-ylcarbonyl)-N-(3,4-dimethylphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9677064
• LogD (pH = 7.4): 4.1150246
• Log P: 4.117269
• Molar Refractivity: 105.2248 cm^3
• Polarizability: 40.309097 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: 4.51
• LOG S: -6.2
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3