N-(adamantan-1-yl)-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 502065
• Molecular Formular: C26H38N2O3
• Molecular Mass: 426.59152
• Monoisotopic Mass: 426.28824309
• SMILES: C12(NC(=O)c3cc(OC4CCN(CC4)C(C)C)c(cc3)OC)CC3CC(C1)CC(C2)C3
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C26H38N2O3/c1-17(2)28-8-6-22(7-9-28)31-24-13-21(4-5-23(24)30-3)25(29)27-26-14-18-10-19(15-26)12-20(11-18)16-26/h4-5,13,17-20,22H,6-12,14-16H2,1-3H3,(H,27,29)
• InChIKey: XAYKWBSJRWYVQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(adamantan-1-yl)-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzamide
• Synonyms: N-1-adamantyl-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.911024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44803187
• LogD (pH = 7.4): 2.06344
• Log P: 3.623815
• Molar Refractivity: 123.1948 cm^3
• Polarizability: 48.113594 Å^3
• Polar Surface Area: 50.8 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: 4.12
• LOG S: -5.09
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4