N-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-2-carboxamide

• ChemBase ID: 526109
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: n1c(csc1CN1C(C(=O)NC)CCCC1)c1ccccc1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-18-17(21)15-9-5-6-10-20(15)11-16-19-14(12-22-16)13-7-3-2-4-8-13/h2-4,7-8,12,15H,5-6,9-11H2,1H3,(H,18,21)
• InChIKey: WNNFLULVPHBJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-2-carboxamide
• IUPAC Traditional name: N-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-2-carboxamide
• Synonyms: N-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.387209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.547513
• LogD (pH = 7.4): 2.578857
• Log P: 2.6367166
• Molar Refractivity: 88.5911 cm^3
• Polarizability: 35.793636 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: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -3.81
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4