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

• ChemBase ID: 407925
• Molecular Formular: C19H22N4S
• Molecular Mass: 338.46978
• Monoisotopic Mass: 338.15651772
• SMILES: n1(c2nccs2)c(CN2CC(Nc3ccccc3)CCC2)ccc1
• Canonical SMILES: c1ccc(cc1)NC1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C19H22N4S/c1-2-6-16(7-3-1)21-17-8-4-11-22(14-17)15-18-9-5-12-23(18)19-20-10-13-24-19/h1-3,5-7,9-10,12-13,17,21H,4,8,11,14-15H2
• InChIKey: HVDVNMUZBSAZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-phenyl-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• Synonyms: N-phenyl-1-{[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): 1.204266
• LogD (pH = 7.4): 2.9780946
• Log P: 3.8792686
• Molar Refractivity: 110.4063 cm^3
• Polarizability: 37.997753 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: 3.73
• LOG S: -4.14
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5