3-(3,4-dimethoxybenzoyl)-1-[(5-methylfuran-2-yl)methyl]piperidine

• ChemBase ID: 510567
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: C(=O)(C1CN(Cc2oc(cc2)C)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H25NO4/c1-14-6-8-17(25-14)13-21-10-4-5-16(12-21)20(22)15-7-9-18(23-2)19(11-15)24-3/h6-9,11,16H,4-5,10,12-13H2,1-3H3
• InChIKey: ZFLAMQGPICWGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.539364
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.54242927
• LogD (pH = 7.4): 2.2784648
• Log P: 2.8423653
• Molar Refractivity: 97.1127 cm^3
• Polarizability: 37.327667 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: 5
• H Donor: 0
• Log P: 3.71
• LOG S: -2.72
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 4