1-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase ID: 689185
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(c2nc(no2)C(C)C)CC1)C
• Canonical SMILES: CC(c1noc(n1)C1CCN(CC1)C(=O)C(n1ccnc1C(C)C)C)C
• InChI: InChI=1S/C19H29N5O2/c1-12(2)16-21-18(26-22-16)15-6-9-23(10-7-15)19(25)14(5)24-11-8-20-17(24)13(3)4/h8,11-15H,6-7,9-10H2,1-5H3
• InChIKey: NLKYBAHURXVGPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC Traditional name: 1-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-(2-isopropylimidazol-1-yl)propan-1-one
• Synonyms: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0931516
• LogD (pH = 7.4): 2.9828343
• Log P: 3.118548
• Molar Refractivity: 100.4245 cm^3
• Polarizability: 37.973457 Å^3
• Polar Surface Area: 77.05 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: 1.48
• LOG S: -3.08
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5