2-[4-(3-aminothiophene-2-carbonyl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 780236
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: c1(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c(ccs1)N
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)C(=O)c1sccc1N
• InChI: InChI=1S/C16H24N4O2S/c17-13-4-11-23-15(13)16(22)20-9-7-18(8-10-20)12-14(21)19-5-2-1-3-6-19/h4,11H,1-3,5-10,12,17H2
• InChIKey: IOPFOCYZKXOFQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-aminothiophene-2-carbonyl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-(3-aminothiophene-2-carbonyl)piperazin-1-yl]-1-(piperidin-1-yl)ethanone
• Synonyms: 2-({4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}carbonyl)-3-thiophenamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51396453
• LogD (pH = 7.4): 0.81548494
• Log P: 0.8210722
• Molar Refractivity: 92.4124 cm^3
• Polarizability: 34.52891 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -2.87
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 3