1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 580875
• Molecular Formular: C19H25N3OS
• Molecular Mass: 343.4863
• Monoisotopic Mass: 343.17183344
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H25N3OS/c1-13-6-7-16(9-14(13)2)21-17-5-4-8-22(11-17)19(23)10-18-12-24-15(3)20-18/h6-7,9,12,17,21H,4-5,8,10-11H2,1-3H3
• InChIKey: WEAZELCWMBUHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• Synonyms: N-(3,4-dimethylphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0309877
• LogD (pH = 7.4): 3.183683
• Log P: 3.1860178
• Molar Refractivity: 99.8347 cm^3
• Polarizability: 37.493473 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: 4.39
• LOG S: -5.29
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4