3-(3-chlorobenzoyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase ID: 658429
• Molecular Formular: C21H20ClN3O2
• Molecular Mass: 381.8554
• Monoisotopic Mass: 381.12440458
• SMILES: n1c(noc1CN1CC(C(=O)c2cc(Cl)ccc2)CCC1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H20ClN3O2/c22-18-10-4-8-16(12-18)20(26)17-9-5-11-25(13-17)14-19-23-21(24-27-19)15-6-2-1-3-7-15/h1-4,6-8,10,12,17H,5,9,11,13-14H2
• InChIKey: NVNOBMJSMNBDAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• Synonyms: (3-chlorophenyl){1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.342798
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3503025
• LogD (pH = 7.4): 4.5543256
• Log P: 4.646928
• Molar Refractivity: 116.8047 cm^3
• Polarizability: 40.91111 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.37
• LOG S: -3.91
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5