N-(furan-2-ylmethyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 346042
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: C(=O)(N1CC(CCc2cc(OC)ccc2)CCC1)NCc1occc1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)NCc1ccco1
• InChI: InChI=1S/C20H26N2O3/c1-24-18-7-2-5-16(13-18)9-10-17-6-3-11-22(15-17)20(23)21-14-19-8-4-12-25-19/h2,4-5,7-8,12-13,17H,3,6,9-11,14-15H2,1H3,(H,21,23)
• InChIKey: DKOCCSZUKHWWDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(2-furylmethyl)-3-[2-(3-methoxyphenyl)ethyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.590544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.172523
• LogD (pH = 7.4): 3.172523
• Log P: 3.172523
• Molar Refractivity: 97.21 cm^3
• Polarizability: 37.415325 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.8
• LOG S: -4.94
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6