2-(3-methyl-3-phenylpiperidin-1-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 695038
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: c1(nc(cs1)C(=O)N)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: NC(=O)c1csc(n1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C16H19N3OS/c1-16(12-6-3-2-4-7-12)8-5-9-19(11-16)15-18-13(10-21-15)14(17)20/h2-4,6-7,10H,5,8-9,11H2,1H3,(H2,17,20)
• InChIKey: OAFQHFQRFMIWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-3-phenylpiperidin-1-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-(3-methyl-3-phenylpiperidin-1-yl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-(3-methyl-3-phenylpiperidin-1-yl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.216751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3879657
• LogD (pH = 7.4): 3.3879669
• Log P: 3.3879669
• Molar Refractivity: 84.9814 cm^3
• Polarizability: 31.924362 Å^3
• Polar Surface Area: 59.22 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: 1.93
• LOG S: -5.46
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3