N-(3-fluorophenyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine

• ChemBase ID: 689917
• Molecular Formular: C19H21FN4S
• Molecular Mass: 356.4602432
• Monoisotopic Mass: 356.14709591
• SMILES: n1(c2nccs2)c(CN2CC(Nc3cc(F)ccc3)CCC2)ccc1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C19H21FN4S/c20-15-4-1-5-16(12-15)22-17-6-2-9-23(13-17)14-18-7-3-10-24(18)19-21-8-11-25-19/h1,3-5,7-8,10-12,17,22H,2,6,9,13-14H2
• InChIKey: KXVKGOHSXLXGLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(3-fluorophenyl)-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• Synonyms: N-(3-fluorophenyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.984531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4991305
• LogD (pH = 7.4): 3.268803
• Log P: 4.0219707
• Molar Refractivity: 110.6227 cm^3
• Polarizability: 37.65225 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.17
• LOG S: -4.51
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5