2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}acetamide

• ChemBase ID: 659251
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(CC(=O)N)CCC2)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C18H28N4O/c1-15-5-2-3-7-17(15)22-11-9-21(10-12-22)16-6-4-8-20(13-16)14-18(19)23/h2-3,5,7,16H,4,6,8-14H2,1H3,(H2,19,23)
• InChIKey: HKFMITUOXCLTGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}acetamide
• IUPAC Traditional name: 2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}acetamide
• Synonyms: 2-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.336706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0493138
• LogD (pH = 7.4): 0.74809515
• Log P: 1.5970803
• Molar Refractivity: 94.715 cm^3
• Polarizability: 36.297512 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -2.52
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 4