N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 673444
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: C1(C(=O)NCc2cc3c(OCCCO3)cc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H26N2O4/c24-21(17-4-1-8-23(14-17)15-18-5-2-9-25-18)22-13-16-6-7-19-20(12-16)27-11-3-10-26-19/h2,5-7,9,12,17H,1,3-4,8,10-11,13-15H2,(H,22,24)
• InChIKey: DHDKKHASFZUDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-furylmethyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.953387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0407399
• LogD (pH = 7.4): 0.6888875
• Log P: 1.9182062
• Molar Refractivity: 102.3738 cm^3
• Polarizability: 39.676765 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.03
• LOG S: -4.49
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 5