N-cyclopropyl-2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}acetamide

• ChemBase ID: 550953
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: C(=O)(C1CN(CC(=O)NC2CC2)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: O=C(NC1CC1)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C20H28N2O3/c1-14(2)25-18-7-3-5-15(11-18)20(24)16-6-4-10-22(12-16)13-19(23)21-17-8-9-17/h3,5,7,11,14,16-17H,4,6,8-10,12-13H2,1-2H3,(H,21,23)
• InChIKey: IVZRSSCAZIURFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: N-cyclopropyl-2-[3-(3-isopropoxybenzoyl)piperidin-1-yl]acetamide
• Synonyms: N-cyclopropyl-2-[3-(3-isopropoxybenzoyl)piperidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.973113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87239736
• LogD (pH = 7.4): 2.060603
• Log P: 2.1494195
• Molar Refractivity: 97.6784 cm^3
• Polarizability: 38.11461 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -4.45