2-(azocan-1-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 551962
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: N1(C(=O)CN2CCCCCCC2)CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1C)CN1CCCCCCC1
• InChI: InChI=1S/C21H33N3O/c1-19-9-5-6-10-20(19)17-23-13-15-24(16-14-23)21(25)18-22-11-7-3-2-4-8-12-22/h5-6,9-10H,2-4,7-8,11-18H2,1H3
• InChIKey: VFDKADRUPCMYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azocan-1-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(azocan-1-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethanone
• Synonyms: 1-{2-[4-(2-methylbenzyl)-1-piperazinyl]-2-oxoethyl}azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3385217
• LogD (pH = 7.4): 1.7542218
• Log P: 3.1330798
• Molar Refractivity: 104.7362 cm^3
• Polarizability: 40.696533 Å^3
• Polar Surface Area: 26.79 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: 3.99
• LOG S: -5.11
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4