2-[methyl(piperidin-4-yl)amino]-1-(3-phenylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 785587
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: N1(C(=O)CN(C2CCNCC2)C)CC(NCC1)c1ccccc1
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C18H28N4O/c1-21(16-7-9-19-10-8-16)14-18(23)22-12-11-20-17(13-22)15-5-3-2-4-6-15/h2-6,16-17,19-20H,7-14H2,1H3
• InChIKey: PUCWEEIYOKCESN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(piperidin-4-yl)amino]-1-(3-phenylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[methyl(piperidin-4-yl)amino]-1-(3-phenylpiperazin-1-yl)ethanone
• Synonyms: N-methyl-N-[2-oxo-2-(3-phenylpiperazin-1-yl)ethyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.8594346
• LogD (pH = 7.4): -2.7731283
• Log P: 0.2006323
• Molar Refractivity: 92.8829 cm^3
• Polarizability: 36.764023 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.03
• LOG S: -2.39
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 4