1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(morpholin-4-yl)propan-1-one

• ChemBase ID: 736861
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1(C(=O)CCN2CCOCC2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCN1CCOCC1)c1ccccc1C
• InChI: InChI=1S/C19H29N3O2/c1-16-5-3-4-6-18(16)21-9-10-22(17(2)15-21)19(23)7-8-20-11-13-24-14-12-20/h3-6,17H,7-15H2,1-2H3
• InChIKey: PBYGVXYYHMOUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(morpholin-4-yl)propan-1-one
• Synonyms: 4-{3-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-3-oxopropyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.42985603
• LogD (pH = 7.4): 1.834979
• Log P: 1.9953108
• Molar Refractivity: 97.4708 cm^3
• Polarizability: 37.300663 Å^3
• Polar Surface Area: 36.02 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: 1.64
• LOG S: -3.02
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4