4-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 421212
• Molecular Formular: C21H29N3OS
• Molecular Mass: 371.53946
• Monoisotopic Mass: 371.20313356
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H29N3OS/c1-15(2)21-23-16(3)19(26-21)20(25)22-11-13-24-12-7-10-18(14-24)17-8-5-4-6-9-17/h4-6,8-9,15,18H,7,10-14H2,1-3H3,(H,22,25)
• InChIKey: FWLRQLISZUNZIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-4-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carboxamide
• Synonyms: 2-isopropyl-4-methyl-N-[2-(3-phenyl-1-piperidinyl)ethyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.855402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3963124
• LogD (pH = 7.4): 3.1341794
• Log P: 3.7045388
• Molar Refractivity: 107.9869 cm^3
• Polarizability: 41.357586 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -4.85
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6