1-(1-benzofuran-2-ylmethyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 401916
• Molecular Formular: C26H30N2O4
• Molecular Mass: 434.5274
• Monoisotopic Mass: 434.22055745
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2oc3c(c2)cccc3)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cc2c(o1)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C26H30N2O4/c1-30-21-8-9-23(26(29)28-12-4-5-13-28)25(17-21)31-20-10-14-27(15-11-20)18-22-16-19-6-2-3-7-24(19)32-22/h2-3,6-9,16-17,20H,4-5,10-15,18H2,1H3
• InChIKey: ICHKKKCESRFNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-ylmethyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-(1-benzofuran-2-ylmethyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-(1-benzofuran-2-ylmethyl)-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4577454
• LogD (pH = 7.4): 2.2283869
• Log P: 3.192097
• Molar Refractivity: 124.1795 cm^3
• Polarizability: 48.80962 Å^3
• Polar Surface Area: 55.15 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: 3.9
• LOG S: -4.49
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 5