3-{1-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-1,2,3-triazol-4-yl}piperidine

• ChemBase ID: 638822
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c1(c(c2c(o1)cccc2)C)Cn1nnc(c1)C1CNCCC1
• Canonical SMILES: Cc1c(Cn2nnc(c2)C2CCCNC2)oc2c1cccc2
• InChI: InChI=1S/C17H20N4O/c1-12-14-6-2-3-7-16(14)22-17(12)11-21-10-15(19-20-21)13-5-4-8-18-9-13/h2-3,6-7,10,13,18H,4-5,8-9,11H2,1H3
• InChIKey: SABONCZAZOWXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-1,2,3-triazol-4-yl}piperidine
• IUPAC Traditional name: 3-{1-[(3-methyl-1-benzofuran-2-yl)methyl]-1,2,3-triazol-4-yl}piperidine
• Synonyms: 3-{1-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-1,2,3-triazol-4-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46246207
• LogD (pH = 7.4): 0.5249169
• Log P: 2.7281046
• Molar Refractivity: 96.5599 cm^3
• Polarizability: 33.68619 Å^3
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -2.6
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 3