3-(3-chlorobenzoyl)-1-cyclohexylpiperidine

• ChemBase ID: 775959
• Molecular Formular: C18H24ClNO
• Molecular Mass: 305.84226
• Monoisotopic Mass: 305.15464207
• SMILES: N1(CC(C(=O)c2cc(Cl)ccc2)CCC1)C1CCCCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C18H24ClNO/c19-16-8-4-6-14(12-16)18(21)15-7-5-11-20(13-15)17-9-2-1-3-10-17/h4,6,8,12,15,17H,1-3,5,7,9-11,13H2
• InChIKey: DBZMDKLQSGLMBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-cyclohexylpiperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-cyclohexylpiperidine
• Synonyms: (3-chlorophenyl)(1-cyclohexyl-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.345425
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2680174
• LogD (pH = 7.4): 2.7261252
• Log P: 4.5767417
• Molar Refractivity: 87.8521 cm^3
• Polarizability: 34.411247 Å^3
• Polar Surface Area: 20.31 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: 4.99
• LOG S: -3.92
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3