2-(3-methoxyphenyl)-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidine

• ChemBase ID: 554376
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C21H23N3O3/c1-26-17-7-4-6-16(14-17)19-8-2-3-13-24(19)21(25)20-10-9-18(27-20)15-23-12-5-11-22-23/h4-7,9-12,14,19H,2-3,8,13,15H2,1H3
• InChIKey: ZBFAONNGABQBFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidine
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperidine
• Synonyms: 2-(3-methoxyphenyl)-1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8806362
• LogD (pH = 7.4): 2.8807528
• Log P: 2.8807542
• Molar Refractivity: 113.6022 cm^3
• Polarizability: 38.791588 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.45
• LOG S: -3.96
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 5