1-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase ID: 413947
• Molecular Formular: C22H36N4O2
• Molecular Mass: 388.54684
• Monoisotopic Mass: 388.28382641
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccc(cn1)CC
• InChI: InChI=1S/C22H36N4O2/c1-3-18-6-7-20(24-15-18)17-25-12-8-21(9-13-25)26-11-4-5-19(16-26)22(27)23-10-14-28-2/h6-7,15,19,21H,3-5,8-14,16-17H2,1-2H3,(H,23,27)
• InChIKey: TUCMASXXCIWBFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• Synonyms: 1'-[(5-ethylpyridin-2-yl)methyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.838974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.595994
• LogD (pH = 7.4): -1.2861584
• Log P: 1.3620143
• Molar Refractivity: 113.0052 cm^3
• Polarizability: 44.152573 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -1.82
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8