1-(1-benzofuran-2-ylmethyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 521915
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: c1(oc2c(c1)cccc2)CN1CCC(CCn2nccc2)CC1
• Canonical SMILES: c1cnn(c1)CCC1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C19H23N3O/c1-2-5-19-17(4-1)14-18(23-19)15-21-11-6-16(7-12-21)8-13-22-10-3-9-20-22/h1-5,9-10,14,16H,6-8,11-13,15H2
• InChIKey: DQZAAWDRAUZNGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-ylmethyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(1-benzofuran-2-ylmethyl)-4-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-(1-benzofuran-2-ylmethyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.16738763
• LogD (pH = 7.4): 1.4013546
• Log P: 3.0587254
• Molar Refractivity: 103.2397 cm^3
• Polarizability: 36.588554 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: -3.1
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 5