1-{4-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}-4-methylpiperazine

• ChemBase ID: 500456
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nc(no1)CC)[C@H]1N(C(=O)c2ccc(N3CCN(CC3)C)cc2)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)c1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C20H27N5O2/c1-3-18-21-19(27-22-18)17-5-4-10-25(17)20(26)15-6-8-16(9-7-15)24-13-11-23(2)12-14-24/h6-9,17H,3-5,10-14H2,1-2H3/t17-/m0/s1
• InChIKey: VZXYQPVPPYCGDX-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{4-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}-4-methylpiperazine
• Synonyms: 1-(4-{[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}phenyl)-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.42732462
• LogD (pH = 7.4): 2.155804
• Log P: 2.6752107
• Molar Refractivity: 106.5018 cm^3
• Polarizability: 39.261112 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.42
• LOG S: -2.25
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4