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

• ChemBase ID: 707499
• Molecular Formular: C20H23FN4S
• Molecular Mass: 370.4868232
• Monoisotopic Mass: 370.16274598
• SMILES: n1(c2nccs2)c(ccc1)CNC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NCc1cccn1c1nccs1
• InChI: InChI=1S/C20H23FN4S/c21-19-8-2-1-5-16(19)14-24-10-3-6-17(15-24)23-13-18-7-4-11-25(18)20-22-9-12-26-20/h1-2,4-5,7-9,11-12,17,23H,3,6,10,13-15H2
• InChIKey: FYLYTVCAAURPON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7245282
• LogD (pH = 7.4): 2.3805156
• Log P: 4.107541
• Molar Refractivity: 113.6769 cm^3
• Polarizability: 39.869335 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.89
• LOG S: -3.26
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6