N-(2-methoxyethyl)-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 440152
• Molecular Formular: C18H30N4O2S
• Molecular Mass: 366.5214
• Monoisotopic Mass: 366.20894722
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2nccs2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C18H30N4O2S/c1-24-11-6-20-18(23)15-3-2-8-22(13-15)16-4-9-21(10-5-16)14-17-19-7-12-25-17/h7,12,15-16H,2-6,8-11,13-14H2,1H3,(H,20,23)
• InChIKey: UJZDSNHPWNEYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.744139
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.491719
• LogD (pH = 7.4): -2.2989323
• Log P: 0.27218398
• Molar Refractivity: 100.5775 cm^3
• Polarizability: 39.23835 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -3.04
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7