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

• ChemBase ID: 330883
• Molecular Formular: C20H35N5O2
• Molecular Mass: 377.5242
• Monoisotopic Mass: 377.27907539
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2[nH]nc(c2)CC)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1[nH]nc(c1)CC
• InChI: InChI=1S/C20H35N5O2/c1-3-17-13-18(23-22-17)15-24-10-6-19(7-11-24)25-9-4-5-16(14-25)20(26)21-8-12-27-2/h13,16,19H,3-12,14-15H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: KBMXMUICRAMNLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.528598
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.445255
• LogD (pH = 7.4): -2.1109478
• Log P: 0.59631586
• Molar Refractivity: 108.8254 cm^3
• Polarizability: 41.85864 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.86
• LOG S: -2.69
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 8