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

• ChemBase ID: 642060
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: C(=O)(C1(Oc2ccc(Cl)cc2)CCNCC1)NC(Cn1nccc1)C
• Canonical SMILES: CC(NC(=O)C1(CCNCC1)Oc1ccc(cc1)Cl)Cn1cccn1
• InChI: InChI=1S/C18H23ClN4O2/c1-14(13-23-12-2-9-21-23)22-17(24)18(7-10-20-11-8-18)25-16-5-3-15(19)4-6-16/h2-6,9,12,14,20H,7-8,10-11,13H2,1H3,(H,22,24)
• InChIKey: GVFPYCOYGATOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.129633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3548925
• LogD (pH = 7.4): -0.34398583
• Log P: 1.8323972
• Molar Refractivity: 107.7369 cm^3
• Polarizability: 37.86341 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -3.61
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6