4-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)thiomorpholine

• ChemBase ID: 477706
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: n1cn(cc1)CCCOc1ccc(CN2CCSCC2)cc1
• Canonical SMILES: S1CCN(CC1)Cc1ccc(cc1)OCCCn1cncc1
• InChI: InChI=1S/C17H23N3OS/c1(7-20-8-6-18-15-20)11-21-17-4-2-16(3-5-17)14-19-9-12-22-13-10-19/h2-6,8,15H,1,7,9-14H2
• InChIKey: NRUKYDJCIDIBQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)thiomorpholine
• IUPAC Traditional name: 4-({4-[3-(imidazol-1-yl)propoxy]phenyl}methyl)thiomorpholine
• Synonyms: 4-{4-[3-(1H-imidazol-1-yl)propoxy]benzyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8117702
• LogD (pH = 7.4): 1.4013067
• Log P: 2.0850167
• Molar Refractivity: 93.2299 cm^3
• Polarizability: 35.924385 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.0
• LOG S: -2.21
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7