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

• ChemBase ID: 841077
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: N1(C(=O)C(=O)NC(C)C)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)C(=O)NC(C)C
• InChI: InChI=1S/C21H32N4O3/c1-16(2)22-20(26)21(27)25-10-6-7-17(15-25)23-11-13-24(14-12-23)18-8-4-5-9-19(18)28-3/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3,(H,22,26)
• InChIKey: FAZAGXKSZVEPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 1.631552
• Molar Refractivity: 110.1826 cm^3
• Polarizability: 42.262108 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.271977
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1528643
• LogD (pH = 7.4): 1.4948927

供应商提供(Chembridge)

• Log P: 1.28
• LOG S: -3.13
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1