2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(6-hydroxy-6-methylheptan-2-yl)-5-methoxybenzamide

• ChemBase ID: 387869
• Molecular Formular: C26H42N2O4
• Molecular Mass: 446.62268
• Monoisotopic Mass: 446.31445783
• SMILES: c1(C(=O)NC(CCCC(O)(C)C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(CCCC(O)(C)C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H42N2O4/c1-19(8-7-15-26(2,3)30)27-25(29)23-18-22(31-4)11-12-24(23)32-21-13-16-28(17-14-21)20-9-5-6-10-20/h11-12,18-21,30H,5-10,13-17H2,1-4H3,(H,27,29)
• InChIKey: SLVJDNWTZJPTBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(6-hydroxy-6-methylheptan-2-yl)-5-methoxybenzamide
• IUPAC Traditional name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(6-hydroxy-6-methylheptan-2-yl)-5-methoxybenzamide
• Synonyms: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(5-hydroxy-1,5-dimethylhexyl)-5-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839367
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18628517
• LogD (pH = 7.4): 1.506604
• Log P: 3.5592434
• Molar Refractivity: 128.7029 cm^3
• Polarizability: 50.19103 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.44
• LOG S: -5.74
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 9