1-(4-benzylpiperazin-1-yl)-3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase ID: 526071
• Molecular Formular: C23H31N5O3
• Molecular Mass: 425.52394
• Monoisotopic Mass: 425.24268988
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(Cc4ccccc4)CC3)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)c1nonc1C
• InChI: InChI=1S/C23H31N5O3/c1-18-22(25-31-24-18)23(30)28-11-5-8-20(17-28)9-10-21(29)27-14-12-26(13-15-27)16-19-6-3-2-4-7-19/h2-4,6-7,20H,5,8-17H2,1H3
• InChIKey: FZQANGTWYGLRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]propan-1-one
• Synonyms: 1-benzyl-4-(3-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-3-piperidinyl}propanoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.23927805
• LogD (pH = 7.4): 1.1945744
• Log P: 1.3735408
• Molar Refractivity: 119.2792 cm^3
• Polarizability: 44.884674 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.36
• LOG S: -2.25
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 6