benzyl[2-(1,4-dimethylpiperazin-2-yl)ethyl]methylamine

• ChemBase ID: 741614
• Molecular Formular: C16H27N3
• Molecular Mass: 261.40568
• Monoisotopic Mass: 261.22049788
• SMILES: N1(C(CN(CC1)C)CCN(Cc1ccccc1)C)C
• Canonical SMILES: CN(Cc1ccccc1)CCC1CN(C)CCN1C
• InChI: InChI=1S/C16H27N3/c1-17(13-15-7-5-4-6-8-15)10-9-16-14-18(2)11-12-19(16)3/h4-8,16H,9-14H2,1-3H3
• InChIKey: YTMDVXWKDNFCLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[2-(1,4-dimethylpiperazin-2-yl)ethyl]methylamine
• IUPAC Traditional name: benzyl[2-(1,4-dimethylpiperazin-2-yl)ethyl]methylamine
• Synonyms: N-benzyl-2-(1,4-dimethyl-2-piperazinyl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.3171005
• LogD (pH = 7.4): -1.266811
• Log P: 1.9001335
• Molar Refractivity: 83.2055 cm^3
• Polarizability: 32.657967 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.69
• LOG S: 0.98
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5