3-(4-chloro-2-methylbenzoyl)-1-cyclohexanecarbonylpiperidine

• ChemBase ID: 430692
• Molecular Formular: C20H26ClNO2
• Molecular Mass: 347.87894
• Monoisotopic Mass: 347.16520676
• SMILES: N1(C(=O)C2CCCCC2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)C1CCCCC1
• InChI: InChI=1S/C20H26ClNO2/c1-14-12-17(21)9-10-18(14)19(23)16-8-5-11-22(13-16)20(24)15-6-3-2-4-7-15/h9-10,12,15-16H,2-8,11,13H2,1H3
• InChIKey: HNSJIAJPRVWSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-2-methylbenzoyl)-1-cyclohexanecarbonylpiperidine
• IUPAC Traditional name: 3-(4-chloro-2-methylbenzoyl)-1-cyclohexanecarbonylpiperidine
• Synonyms: (4-chloro-2-methylphenyl)[1-(cyclohexylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.456669
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.631288
• LogD (pH = 7.4): 4.631289
• Log P: 4.631289
• Molar Refractivity: 97.3525 cm^3
• Polarizability: 37.704296 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.64
• LOG S: -4.58
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3