1-(2-methoxyacetyl)-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)piperidine-3-carboxamide

• ChemBase ID: 500000
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: C(=O)(C1CN(C(=O)COC)CCC1)N(CC(C)C)CC#Cc1ccccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N(CC(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C22H30N2O3/c1-18(2)15-24(14-7-11-19-9-5-4-6-10-19)22(26)20-12-8-13-23(16-20)21(25)17-27-3/h4-6,9-10,18,20H,8,12-17H2,1-3H3
• InChIKey: KBUPSVMXDJTMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyacetyl)-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methoxyacetyl)-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)piperidine-3-carboxamide
• Synonyms: N-isobutyl-1-(methoxyacetyl)-N-(3-phenylprop-2-yn-1-yl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.830074
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5549898
• LogD (pH = 7.4): 2.55499
• Log P: 2.55499
• Molar Refractivity: 104.5449 cm^3
• Polarizability: 41.06636 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.92
• LOG S: -4.39
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8