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

• ChemBase ID: 499636
• Molecular Formular: C20H35N5O2
• Molecular Mass: 377.5242
• Monoisotopic Mass: 377.27907539
• SMILES: c1(cn(nc1)CC)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C20H35N5O2/c1-3-25-15-17(13-22-25)14-23-10-6-19(7-11-23)24-9-4-5-18(16-24)20(26)21-8-12-27-2/h13,15,18-19H,3-12,14,16H2,1-2H3,(H,21,26)
• InChIKey: TZWVFTYJYOMGRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.832024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0755324
• LogD (pH = 7.4): -2.3507428
• Log P: 0.32489276
• Molar Refractivity: 119.6941 cm^3
• Polarizability: 41.857647 Å^3
• Polar Surface Area: 62.63 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: 0.25
• LOG S: -3.48
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 8