4-(benzyloxy)-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidine

• ChemBase ID: 317858
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(C(=O)N2CCC(CC2)OCc2ccccc2)oc(cc1)Cn1nccc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c25-21(20-8-7-19(27-20)15-24-12-4-11-22-24)23-13-9-18(10-14-23)26-16-17-5-2-1-3-6-17/h1-8,11-12,18H,9-10,13-16H2
• InChIKey: UFGDSXJNVMDZCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidine
• IUPAC Traditional name: 4-(benzyloxy)-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperidine
• Synonyms: 4-(benzyloxy)-1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0893602
• LogD (pH = 7.4): 2.0894768
• Log P: 2.0894785
• Molar Refractivity: 113.8023 cm^3
• Polarizability: 38.80716 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.2
• LOG S: -3.74
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 6