4-(4-chlorophenoxy)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidine-4-carboxamide

• ChemBase ID: 767373
• Molecular Formular: C19H25ClN4O2
• Molecular Mass: 376.8804
• Monoisotopic Mass: 376.16660374
• SMILES: C(=O)(C1(Oc2ccc(Cl)cc2)CCNCC1)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)C1(CCNCC1)Oc1ccc(cc1)Cl)CCn1cccn1
• InChI: InChI=1S/C19H25ClN4O2/c1-15(7-14-24-13-2-10-22-24)23-18(25)19(8-11-21-12-9-19)26-17-5-3-16(20)4-6-17/h2-6,10,13,15,21H,7-9,11-12,14H2,1H3,(H,23,25)
• InChIKey: ZCDMDSFPGZQRHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 4-(4-chlorophenoxy)-N-[4-(pyrazol-1-yl)butan-2-yl]piperidine-4-carboxamide
• Synonyms: 4-(4-chlorophenoxy)-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2949389
• LogD (pH = 7.4): -0.28404042
• Log P: 1.892357
• Molar Refractivity: 112.6023 cm^3
• Polarizability: 39.700336 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -3.87
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 7