1-{4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl}piperidin-2-one

• ChemBase ID: 597831
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)CCCN2C(=O)CCCC2)CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)CCCN1CCCCC1=O
• InChI: InChI=1S/C21H31N3O3/c25-20-9-4-5-11-23(20)12-6-10-21(26)24-15-13-22(14-16-24)17-18-27-19-7-2-1-3-8-19/h1-3,7-8H,4-6,9-18H2
• InChIKey: OJISQFAECZDDPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl}piperidin-2-one
• IUPAC Traditional name: 1-{4-oxo-4-[4-(2-phenoxyethyl)piperazin-1-yl]butyl}piperidin-2-one
• Synonyms: 1-{4-oxo-4-[4-(2-phenoxyethyl)-1-piperazinyl]butyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.033961114
• LogD (pH = 7.4): 1.1387557
• Log P: 1.2238714
• Molar Refractivity: 105.5125 cm^3
• Polarizability: 41.116776 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.91
• LOG S: -3.55
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8