3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 331487
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: N1([C@H](CN(CC1)C)C(C)C)C(=O)CCc1nnc(o1)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)N1CCN(C[C@@H]1C(C)C)C
• InChI: InChI=1S/C22H32N4O3/c1-16(2)18-15-25(3)13-14-26(18)22(27)12-11-21-24-23-20(29-21)10-9-17-7-5-6-8-19(17)28-4/h5-8,16,18H,9-15H2,1-4H3/t18-/m1/s1
• InChIKey: OSDHSXVDHYBJNO-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 1-[(2S)-2-isopropyl-4-methylpiperazin-1-yl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• Synonyms: (2S)-2-isopropyl-1-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.22843677
• LogD (pH = 7.4): 1.4725596
• Log P: 1.9385144
• Molar Refractivity: 113.6245 cm^3
• Polarizability: 43.34683 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.38
• LOG S: -3.14
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6