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

• ChemBase ID: 499599
• Molecular Formular: C19H24FN3S
• Molecular Mass: 345.4773632
• Monoisotopic Mass: 345.167497
• SMILES: c1(ncc(s1)CN1C(c2cc(F)ccc2)CCCC1)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H24FN3S/c20-16-7-5-6-15(12-16)18-8-1-2-11-23(18)14-17-13-21-19(24-17)22-9-3-4-10-22/h5-7,12-13,18H,1-4,8-11,14H2
• InChIKey: XBMLQRAVSLPABT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4990404
• LogD (pH = 7.4): 4.20462
• Log P: 4.6812744
• Molar Refractivity: 97.6773 cm^3
• Polarizability: 36.963722 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.76
• LOG S: -3.07
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4