N-(3,4-dimethylphenyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine

• ChemBase ID: 772705
• Molecular Formular: C21H26N4S
• Molecular Mass: 366.52294
• Monoisotopic Mass: 366.18781785
• SMILES: n1(c2nccs2)c(CN2CC(Nc3cc(c(cc3)C)C)CCC2)ccc1
• Canonical SMILES: Cc1cc(ccc1C)NC1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C21H26N4S/c1-16-7-8-18(13-17(16)2)23-19-5-3-10-24(14-19)15-20-6-4-11-25(20)21-22-9-12-26-21/h4,6-9,11-13,19,23H,3,5,10,14-15H2,1-2H3
• InChIKey: CXINDQBHBZLVEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• Synonyms: N-(3,4-dimethylphenyl)-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): 2.197211
• LogD (pH = 7.4): 3.9698741
• Log P: 4.9061112
• Molar Refractivity: 120.4887 cm^3
• Polarizability: 41.527576 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: 4.68
• LOG S: -5.13
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5