N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-3-carboxamide

• ChemBase ID: 830144
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: n1c(cc([nH]1)CN(C(=O)C1CN(C(=O)COC)CCC1)C)C(C)(C)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C18H30N4O3/c1-18(2,3)15-9-14(19-20-15)11-21(4)17(24)13-7-6-8-22(10-13)16(23)12-25-5/h9,13H,6-8,10-12H2,1-5H3,(H,19,20)
• InChIKey: OJXZWQDVTNOMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-3-carboxamide
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(methoxyacetyl)-N-methylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.413522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99137235
• LogD (pH = 7.4): 0.99192756
• Log P: 0.9919347
• Molar Refractivity: 97.0276 cm^3
• Polarizability: 37.08614 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.16
• LOG S: -2.74
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6