1-[5-(methoxymethyl)furan-2-carbonyl]-3-(3-methylphenoxymethyl)piperidine

• ChemBase ID: 822401
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: c1(C(=O)N2CC(COc3cc(ccc3)C)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C20H25NO4/c1-15-5-3-7-17(11-15)24-13-16-6-4-10-21(12-16)20(22)19-9-8-18(25-19)14-23-2/h3,5,7-9,11,16H,4,6,10,12-14H2,1-2H3
• InChIKey: NRAYWYGGZPTOIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-(3-methylphenoxymethyl)piperidine
• IUPAC Traditional name: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-(3-methylphenoxymethyl)piperidine
• Synonyms: 1-[5-(methoxymethyl)-2-furoyl]-3-[(3-methylphenoxy)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7950528
• LogD (pH = 7.4): 2.7950528
• Log P: 2.7950528
• Molar Refractivity: 96.5099 cm^3
• Polarizability: 36.767826 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.14
• LOG S: -4.39
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 6