3-(4-chlorophenyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine

• ChemBase ID: 854508
• Molecular Formular: C17H22ClN3
• Molecular Mass: 303.82968
• Monoisotopic Mass: 303.1502254
• SMILES: n1n(ccc1)CCCN1CC(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C17H22ClN3/c18-17-7-5-15(6-8-17)16-4-1-10-20(14-16)11-3-13-21-12-2-9-19-21/h2,5-9,12,16H,1,3-4,10-11,13-14H2
• InChIKey: OTTBLMJKDCYQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-[3-(pyrazol-1-yl)propyl]piperidine
• Synonyms: 3-(4-chlorophenyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.082106665
• LogD (pH = 7.4): 1.4579641
• Log P: 3.4328978
• Molar Refractivity: 99.3593 cm^3
• Polarizability: 33.961075 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: 2
• H Donor: 0
• Log P: 3.98
• LOG S: -3.81
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5