3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-(3-propanoylpiperidin-1-yl)propan-1-one

• ChemBase ID: 691427
• Molecular Formular: C23H28ClN3O3
• Molecular Mass: 429.93972
• Monoisotopic Mass: 429.18191945
• SMILES: c1(nnc(o1)CCC(=O)N1CC(C(=O)CC)CCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H28ClN3O3/c1-2-19(28)16-5-3-14-27(15-16)21(29)11-10-20-25-26-22(30-20)23(12-4-13-23)17-6-8-18(24)9-7-17/h6-9,16H,2-5,10-15H2,1H3
• InChIKey: YWHJUVMCJPRETP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-(3-propanoylpiperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-(3-propanoylpiperidin-1-yl)propan-1-one
• Synonyms: 1-[1-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)-3-piperidinyl]-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.633213
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4434946
• LogD (pH = 7.4): 3.4434946
• Log P: 3.4434946
• Molar Refractivity: 126.6752 cm^3
• Polarizability: 44.294754 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.94
• LOG S: -5.63
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6