3-(4-chlorobenzoyl)piperidine

• ChemBase ID: 649173
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: C(=O)(c1ccc(cc1)Cl)C1CNCCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCNC1
• InChI: InChI=1S/C12H14ClNO/c13-11-5-3-9(4-6-11)12(15)10-2-1-7-14-8-10/h3-6,10,14H,1-2,7-8H2
• InChIKey: IXWBWTMJACOQNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzoyl)piperidine
• IUPAC Traditional name: 3-(4-chlorobenzoyl)piperidine
• Synonyms: (4-chlorophenyl)(piperidin-3-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.499557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7678323
• LogD (pH = 7.4): 0.37954596
• Log P: 2.3944232
• Molar Refractivity: 61.5432 cm^3
• Polarizability: 24.09124 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.54
• LOG S: -1.99
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2