1-(1-methylpiperidin-4-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 777120
• Molecular Formular: C17H28N4OS
• Molecular Mass: 336.49542
• Monoisotopic Mass: 336.19838254
• SMILES: N1(CC(C(=O)NCCc2nccs2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1nccs1
• InChI: InChI=1S/C17H28N4OS/c1-20-10-5-15(6-11-20)21-9-2-3-14(13-21)17(22)19-7-4-16-18-8-12-23-16/h8,12,14-15H,2-7,9-11,13H2,1H3,(H,19,22)
• InChIKey: XLSAUGLXFLVMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.516288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.5708876
• LogD (pH = 7.4): -2.4029746
• Log P: 0.55617225
• Molar Refractivity: 94.2334 cm^3
• Polarizability: 36.692142 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -2.83
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5