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

• ChemBase ID: 648246
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C(=O)CCC(=O)N)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CCC(=O)N
• InChI: InChI=1S/C20H30N4O3/c1-27-18-7-3-2-6-17(18)23-13-11-22(12-14-23)16-5-4-10-24(15-16)20(26)9-8-19(21)25/h2-3,6-7,16H,4-5,8-15H2,1H3,(H2,21,25)
• InChIKey: DNYZMVIRHHQANN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.28984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4323494
• LogD (pH = 7.4): 0.17901012
• Log P: 0.49976152
• Molar Refractivity: 105.2169 cm^3
• Polarizability: 40.423523 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -1.22
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 5