N-(furan-2-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 831497
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C(=O)(NCc1occc1)C1CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1CCOc2c(C1)cccc2)NCc1ccco1
• InChI: InChI=1S/C22H28N2O3/c25-22(23-15-20-5-3-12-26-20)18-7-10-24(11-8-18)16-17-9-13-27-21-6-2-1-4-19(21)14-17/h1-6,12,17-18H,7-11,13-16H2,(H,23,25)
• InChIKey: KQSKQKCJPVWTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-(2-furylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.70236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7579439
• LogD (pH = 7.4): 0.42376631
• Log P: 2.656205
• Molar Refractivity: 105.2642 cm^3
• Polarizability: 40.759148 Å^3
• Polar Surface Area: 54.71 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: 3.26
• LOG S: -4.67
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5