{[5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)thiophen-3-yl]methyl}dimethylamine

• ChemBase ID: 326581
• Molecular Formular: C19H26FN3S
• Molecular Mass: 347.4932432
• Monoisotopic Mass: 347.18314707
• SMILES: c1(cc(sc1)CN1CCN(Cc2cc(F)ccc2)CC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H26FN3S/c1-21(2)12-17-11-19(24-15-17)14-23-8-6-22(7-9-23)13-16-4-3-5-18(20)10-16/h3-5,10-11,15H,6-9,12-14H2,1-2H3
• InChIKey: IWOCLAZHFSSKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)thiophen-3-yl]methyl}dimethylamine
• IUPAC Traditional name: {[5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)thiophen-3-yl]methyl}dimethylamine
• Synonyms: 1-(5-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}-3-thienyl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4131048
• LogD (pH = 7.4): 2.0430353
• Log P: 3.4832153
• Molar Refractivity: 100.9124 cm^3
• Polarizability: 38.63835 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.94
• LOG S: -2.38
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 6