4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[2-(pyrrolidin-3-yl)benzoyl]piperidine

• ChemBase ID: 683532
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1c(noc1C1CCN(C(=O)c2c(C3CNCC3)cccc2)CC1)C(C)C
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)19-23-20(27-24-19)15-8-11-25(12-9-15)21(26)18-6-4-3-5-17(18)16-7-10-22-13-16/h3-6,14-16,22H,7-13H2,1-2H3
• InChIKey: ROXMLOBZNMPJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[2-(pyrrolidin-3-yl)benzoyl]piperidine
• IUPAC Traditional name: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrrolidin-3-yl)benzoyl]piperidine
• Synonyms: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[2-(3-pyrrolidinyl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48180956
• LogD (pH = 7.4): -0.042081505
• Log P: 2.8774686
• Molar Refractivity: 106.3516 cm^3
• Polarizability: 39.875946 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -2.58
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4