1-{2-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 840585
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: N1(C(=O)c2c(C(=O)C)cccc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C18H26N2O2/c1-5-15-12-19(10-11-20(15)13(2)3)18(22)17-9-7-6-8-16(17)14(4)21/h6-9,13,15H,5,10-12H2,1-4H3
• InChIKey: KVOJEVWAJSVBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-[2-(3-ethyl-4-isopropylpiperazine-1-carbonyl)phenyl]ethanone
• Synonyms: 1-{2-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.479334
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.69708806
• LogD (pH = 7.4): 2.180256
• Log P: 2.3884857
• Molar Refractivity: 89.4929 cm^3
• Polarizability: 34.267292 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.15
• LOG S: -2.39
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4