N-(3,4-dimethylphenyl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-amine

• ChemBase ID: 577930
• Molecular Formular: C18H23N3OS2
• Molecular Mass: 361.52472
• Monoisotopic Mass: 361.12825437
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H23N3OS2/c1-12-6-7-14(9-13(12)2)19-15-5-4-8-21(10-15)17(22)16-11-24-18(20-16)23-3/h6-7,9,11,15,19H,4-5,8,10H2,1-3H3
• InChIKey: ZGVQASARPIOJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-amine
• Synonyms: N-(3,4-dimethylphenyl)-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.245689
• LogD (pH = 7.4): 4.39301
• Log P: 4.3952546
• Molar Refractivity: 103.5748 cm^3
• Polarizability: 38.613815 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.83
• LOG S: -5.39
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3