(3-{4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperazin-1-yl}propyl)dimethylamine

• ChemBase ID: 822260
• Molecular Formular: C20H35N3O
• Molecular Mass: 333.5114
• Monoisotopic Mass: 333.27801276
• SMILES: c1(c(c(c(cc1C)OC)C)C)CN1CCN(CC1)CCCN(C)C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)CN1CCN(CC1)CCCN(C)C
• InChI: InChI=1S/C20H35N3O/c1-16-14-20(24-6)18(3)17(2)19(16)15-23-12-10-22(11-13-23)9-7-8-21(4)5/h14H,7-13,15H2,1-6H3
• InChIKey: QGQHXQDBBLFJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperazin-1-yl}propyl)dimethylamine
• IUPAC Traditional name: (3-{4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]piperazin-1-yl}propyl)dimethylamine
• Synonyms: 3-[4-(4-methoxy-2,3,6-trimethylbenzyl)piperazin-1-yl]-N,N-dimethylpropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9298801
• LogD (pH = 7.4): -0.026881881
• Log P: 3.2229593
• Molar Refractivity: 105.1221 cm^3
• Polarizability: 40.43917 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.59
• LOG S: -2.84
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 7