1-(1-benzofuran-2-ylmethyl)-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

• ChemBase ID: 658297
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: c1(oc2c(c1)cccc2)CN1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: Cn1ccnc1CCC1CCCCN1Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C20H25N3O/c1-22-13-11-21-20(22)10-9-17-7-4-5-12-23(17)15-18-14-16-6-2-3-8-19(16)24-18/h2-3,6,8,11,13-14,17H,4-5,7,9-10,12,15H2,1H3
• InChIKey: YCMSJCXNRJQIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-ylmethyl)-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(1-benzofuran-2-ylmethyl)-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine
• Synonyms: 1-(1-benzofuran-2-ylmethyl)-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.82157344
• LogD (pH = 7.4): 1.2259752
• Log P: 3.3324199
• Molar Refractivity: 96.377 cm^3
• Polarizability: 38.360245 Å^3
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -3.21
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 5