3-phenyl-1-[3-(1H-pyrazol-1-yl)propyl]piperidine

• ChemBase ID: 372701
• Molecular Formular: C17H23N3
• Molecular Mass: 269.38462
• Monoisotopic Mass: 269.18919775
• SMILES: n1n(ccc1)CCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)C1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C17H23N3/c1-2-7-16(8-3-1)17-9-4-11-19(15-17)12-6-14-20-13-5-10-18-20/h1-3,5,7-8,10,13,17H,4,6,9,11-12,14-15H2
• InChIKey: ORWUVQVEPKLXFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-[3-(1H-pyrazol-1-yl)propyl]piperidine
• IUPAC Traditional name: 3-phenyl-1-[3-(pyrazol-1-yl)propyl]piperidine
• Synonyms: 3-phenyl-1-[3-(1H-pyrazol-1-yl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5678191
• LogD (pH = 7.4): 0.6802573
• Log P: 2.8288531
• Molar Refractivity: 94.5545 cm^3
• Polarizability: 32.13177 Å^3
• Polar Surface Area: 21.06 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: 3.27
• LOG S: -3.54
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5