1-{[4-(3-ethoxyphenyl)thiophen-2-yl]methyl}piperazine

• ChemBase ID: 648845
• Molecular Formular: C17H22N2OS
• Molecular Mass: 302.43438
• Monoisotopic Mass: 302.14528433
• SMILES: c1(cc(sc1)CN1CCNCC1)c1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)c1csc(c1)CN1CCNCC1
• InChI: InChI=1S/C17H22N2OS/c1-2-20-16-5-3-4-14(10-16)15-11-17(21-13-15)12-19-8-6-18-7-9-19/h3-5,10-11,13,18H,2,6-9,12H2,1H3
• InChIKey: FDQDWPFCMXTORZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(3-ethoxyphenyl)thiophen-2-yl]methyl}piperazine
• IUPAC Traditional name: 1-{[4-(3-ethoxyphenyl)thiophen-2-yl]methyl}piperazine
• Synonyms: 1-{[4-(3-ethoxyphenyl)-2-thienyl]methyl}piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -3.04
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.105065204
• LogD (pH = 7.4): 1.2433305
• Log P: 3.1379576
• Molar Refractivity: 88.594 cm^3
• Polarizability: 35.852646 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3