1-(furan-2-ylmethyl)-N-[(2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide

• ChemBase ID: 401544
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(Cc1c(O)cccc1)C
• Canonical SMILES: CN(C(=O)C1CCCN(C1)Cc1ccco1)Cc1ccccc1O
• InChI: InChI=1S/C19H24N2O3/c1-20(12-15-6-2-3-9-18(15)22)19(23)16-7-4-10-21(13-16)14-17-8-5-11-24-17/h2-3,5-6,8-9,11,16,22H,4,7,10,12-14H2,1H3
• InChIKey: YVWAOAFGSFNGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[(2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[(2-hydroxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-(2-hydroxybenzyl)-N-methylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.321524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.69526166
• LogD (pH = 7.4): 1.0278391
• Log P: 1.919974
• Molar Refractivity: 93.4286 cm^3
• Polarizability: 35.96493 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.08
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 5