1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4-(2-phenoxyethyl)piperazine

• ChemBase ID: 653286
• Molecular Formular: C21H28N2O2S
• Molecular Mass: 372.52422
• Monoisotopic Mass: 372.18714915
• SMILES: s1c(ccc1CN1CCN(CC1)CCOc1ccccc1)C1OCCC1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C21H28N2O2S/c1-2-5-18(6-3-1)24-16-14-22-10-12-23(13-11-22)17-19-8-9-21(26-19)20-7-4-15-25-20/h1-3,5-6,8-9,20H,4,7,10-17H2
• InChIKey: ZVFVBHKEWWCKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4-(2-phenoxyethyl)piperazine
• IUPAC Traditional name: 1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4-(2-phenoxyethyl)piperazine
• Synonyms: 1-(2-phenoxyethyl)-4-{[5-(tetrahydro-2-furanyl)-2-thienyl]methyl}piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 2.38
• LOG S: -2.94
• Polar Surface Area: 24.94 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5589699
• LogD (pH = 7.4): 3.2790706
• Log P: 3.7924738
• Molar Refractivity: 106.6553 cm^3
• Polarizability: 41.792774 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7