N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 595177
• Molecular Formular: C23H29FN2O3
• Molecular Mass: 400.4863632
• Monoisotopic Mass: 400.21622102
• SMILES: C1(C(=O)NCC2(c3cc(F)ccc3)CCOCC2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C23H29FN2O3/c24-20-6-1-5-19(14-20)23(8-12-28-13-9-23)17-25-22(27)18-4-2-10-26(15-18)16-21-7-3-11-29-21/h1,3,5-7,11,14,18H,2,4,8-10,12-13,15-17H2,(H,25,27)
• InChIKey: VCNQOTOPTWYLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.82565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24809714
• LogD (pH = 7.4): 1.4857594
• Log P: 2.6969345
• Molar Refractivity: 109.9414 cm^3
• Polarizability: 42.360683 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: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -4.23
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6