3-(2,4-dimethoxybenzoyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine

• ChemBase ID: 716497
• Molecular Formular: C21H27NO5
• Molecular Mass: 373.44278
• Monoisotopic Mass: 373.18892297
• SMILES: c1(C(=O)C2CN(Cc3oc(cc3)COC)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)C(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C21H27NO5/c1-24-14-18-7-6-17(27-18)13-22-10-4-5-15(12-22)21(23)19-9-8-16(25-2)11-20(19)26-3/h6-9,11,15H,4-5,10,12-14H2,1-3H3
• InChIKey: UCIBZUABTDNRAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxybenzoyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine
• IUPAC Traditional name: 3-(2,4-dimethoxybenzoyl)-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine
• Synonyms: (2,4-dimethoxyphenyl)(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.207542
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.56567305
• LogD (pH = 7.4): 2.1488402
• Log P: 2.4385817
• Molar Refractivity: 103.4076 cm^3
• Polarizability: 39.94189 Å^3
• Polar Surface Area: 61.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.33
• LOG S: -2.1
• Polar Surface Area: 61.14 Å^2
• Rotatable Bonds: 5