N-[2-(3-phenylpiperidin-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 515790
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: c1(nc(sc1)CCC)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H27N3OS/c1-2-7-19-22-18(15-25-19)20(24)21-11-13-23-12-6-10-17(14-23)16-8-4-3-5-9-16/h3-5,8-9,15,17H,2,6-7,10-14H2,1H3,(H,21,24)
• InChIKey: PXEPCEATXGXYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-phenylpiperidin-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(3-phenylpiperidin-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[2-(3-phenylpiperidin-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.600797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2094179
• LogD (pH = 7.4): 2.9786375
• Log P: 3.728162
• Molar Refractivity: 103.2658 cm^3
• Polarizability: 39.595276 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -4.5
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7