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

• ChemBase ID: 542382
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(CC(=O)N)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C18H28N4O2/c1-24-17-7-3-2-6-16(17)22-11-9-21(10-12-22)15-5-4-8-20(13-15)14-18(19)23/h2-3,6-7,15H,4-5,8-14H2,1H3,(H2,19,23)
• InChIKey: PWRNYYCUNKASMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.28644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5513303
• LogD (pH = 7.4): 0.23095348
• Log P: 0.9259877
• Molar Refractivity: 96.137 cm^3
• Polarizability: 37.04773 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.26
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 5