N-methyl-4-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,3-thiazol-2-amine

• ChemBase ID: 339759
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-17(13-7-4-3-5-8-13)9-6-10-20(12-17)15(21)14-11-22-16(18-2)19-14/h3-5,7-8,11H,6,9-10,12H2,1-2H3,(H,18,19)
• InChIKey: PQCQBHPBUBAOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-methyl-4-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,3-thiazol-2-amine
• Synonyms: N-methyl-4-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2000453
• LogD (pH = 7.4): 3.2000532
• Log P: 3.2000532
• Molar Refractivity: 90.54 cm^3
• Polarizability: 33.83892 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.89
• LOG S: -5.09
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3