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

• ChemBase ID: 829971
• Molecular Formular: C18H22FN3OS
• Molecular Mass: 347.4501832
• Monoisotopic Mass: 347.14676156
• SMILES: c1(ncc(s1)CN1C(c2ccc(cc2)F)CCC1)N1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C18H22FN3OS/c19-15-5-3-14(4-6-15)17-2-1-7-22(17)13-16-12-20-18(24-16)21-8-10-23-11-9-21/h3-6,12,17H,1-2,7-11,13H2
• InChIKey: YBPOXRHYWYPEND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3012416
• LogD (pH = 7.4): 3.039703
• Log P: 3.6124077
• Molar Refractivity: 94.6098 cm^3
• Polarizability: 35.8394 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.22
• LOG S: -1.77
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4