1-{[5-(methoxymethyl)furan-2-yl]methyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 673920
• Molecular Formular: C22H29NO4
• Molecular Mass: 371.46996
• Monoisotopic Mass: 371.20965841
• SMILES: C(=O)(C1CN(Cc2oc(cc2)COC)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C22H29NO4/c1-16(2)26-19-8-4-6-17(12-19)22(24)18-7-5-11-23(13-18)14-20-9-10-21(27-20)15-25-3/h4,6,8-10,12,16,18H,5,7,11,13-15H2,1-3H3
• InChIKey: UODGZBKIEOOQJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine
• Synonyms: (3-isopropoxyphenyl)(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.346006
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2925097
• LogD (pH = 7.4): 2.9634242
• Log P: 3.369636
• Molar Refractivity: 106.1118 cm^3
• Polarizability: 41.09407 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.14
• LOG S: -3.56
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 6