N-(adamantan-2-yl)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 397405
• Molecular Formular: C25H34N2O4
• Molecular Mass: 426.54846
• Monoisotopic Mass: 426.25185758
• SMILES: C(=O)(NC1C2CC3CC1CC(C2)C3)c1c(OC2CCN(C(=O)COC)CC2)cccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C25H34N2O4/c1-30-15-23(28)27-8-6-20(7-9-27)31-22-5-3-2-4-21(22)25(29)26-24-18-11-16-10-17(13-18)14-19(24)12-16/h2-5,16-20,24H,6-15H2,1H3,(H,26,29)
• InChIKey: DCVJDNMJLRLDJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-2-yl)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(adamantan-2-yl)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-2-adamantyl-2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.234059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1452723
• LogD (pH = 7.4): 2.1452723
• Log P: 2.1452725
• Molar Refractivity: 118.1222 cm^3
• Polarizability: 45.9839 Å^3
• Polar Surface Area: 67.87 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: 2.63
• LOG S: -4.64
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5