1-(2-phenoxyethyl)-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazine

• ChemBase ID: 819056
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c1(ncc(s1)CN1CCN(CC1)CCOc1ccccc1)N1CCCC1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C20H28N4OS/c1-2-6-18(7-3-1)25-15-14-22-10-12-23(13-11-22)17-19-16-21-20(26-19)24-8-4-5-9-24/h1-3,6-7,16H,4-5,8-15,17H2
• InChIKey: MVKQOBDPQSAGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenoxyethyl)-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazine
• IUPAC Traditional name: 1-(2-phenoxyethyl)-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazine
• Synonyms: 1-(2-phenoxyethyl)-4-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3707294
• LogD (pH = 7.4): 3.0217228
• Log P: 3.3951354
• Molar Refractivity: 107.6384 cm^3
• Polarizability: 41.35656 Å^3
• Polar Surface Area: 31.84 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: 1.26
• LOG S: -1.98
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 7