1-(4-benzylpiperazin-1-yl)-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase ID: 533877
• Molecular Formular: C24H31N3O2S
• Molecular Mass: 425.58684
• Monoisotopic Mass: 425.21369825
• SMILES: C(=O)(N1CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1)c1cscc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)c1cscc1
• InChI: InChI=1S/C24H31N3O2S/c28-23(26-14-12-25(13-15-26)17-20-5-2-1-3-6-20)9-8-21-7-4-11-27(18-21)24(29)22-10-16-30-19-22/h1-3,5-6,10,16,19,21H,4,7-9,11-15,17-18H2
• InChIKey: LLXGJUOJDSUJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]propan-1-one
• Synonyms: 1-benzyl-4-{3-[1-(3-thienylcarbonyl)-3-piperidinyl]propanoyl}piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 2.87
• LOG S: -3.1

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.435098
• LogD (pH = 7.4): 2.8689506
• Log P: 3.047917
• Molar Refractivity: 121.7949 cm^3
• Polarizability: 46.632545 Å^3
• Polar Surface Area: 43.86 Å^2