3-(3-chlorobenzoyl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase ID: 699726
• Molecular Formular: C22H22ClN3O
• Molecular Mass: 379.88258
• Monoisotopic Mass: 379.14514002
• SMILES: n1(nccc1)c1ccc(CN2CC(C(=O)c3cc(Cl)ccc3)CCC2)cc1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H22ClN3O/c23-20-6-1-4-18(14-20)22(27)19-5-2-12-25(16-19)15-17-7-9-21(10-8-17)26-13-3-11-24-26/h1,3-4,6-11,13-14,19H,2,5,12,15-16H2
• InChIKey: BZGJGSXQZJKEPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidine
• Synonyms: (3-chlorophenyl){1-[4-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 4.98
• LOG S: -4.88

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.344658
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8564621
• LogD (pH = 7.4): 3.6273758
• Log P: 4.587763
• Molar Refractivity: 109.8122 cm^3
• Polarizability: 42.60753 Å^3
• Polar Surface Area: 38.13 Å^2