2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxybenzamide

• ChemBase ID: 394126
• Molecular Formular: C26H34N2O4
• Molecular Mass: 438.55916
• Monoisotopic Mass: 438.25185758
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCc1ccc(cc1)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCc1ccc(cc1)O)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H34N2O4/c1-31-23-10-11-25(32-22-13-16-28(17-14-22)20-4-2-3-5-20)24(18-23)26(30)27-15-12-19-6-8-21(29)9-7-19/h6-11,18,20,22,29H,2-5,12-17H2,1H3,(H,27,30)
• InChIKey: HJECXHSKKWPUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxybenzamide
• IUPAC Traditional name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxybenzamide
• Synonyms: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7860565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45394903
• LogD (pH = 7.4): 1.7808819
• Log P: 3.1276903
• Molar Refractivity: 126.1723 cm^3
• Polarizability: 48.719166 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.72
• LOG S: -5.62
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7