2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(3-ethoxy-2-hydroxypropyl)-5-methoxybenzamide

• ChemBase ID: 519774
• Molecular Formular: C23H36N2O5
• Molecular Mass: 420.54234
• Monoisotopic Mass: 420.26242226
• SMILES: c1(C(=O)NCC(O)COCC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: CCOCC(CNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1)O
• InChI: InChI=1S/C23H36N2O5/c1-3-29-16-18(26)15-24-23(27)21-14-20(28-2)8-9-22(21)30-19-10-12-25(13-11-19)17-6-4-5-7-17/h8-9,14,17-19,26H,3-7,10-13,15-16H2,1-2H3,(H,24,27)
• InChIKey: GOSVSSAQCNBPKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(3-ethoxy-2-hydroxypropyl)-5-methoxybenzamide
• IUPAC Traditional name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(3-ethoxy-2-hydroxypropyl)-5-methoxybenzamide
• Synonyms: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(3-ethoxy-2-hydroxypropyl)-5-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.545085
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5797427
• LogD (pH = 7.4): -0.2594506
• Log P: 1.7932252
• Molar Refractivity: 116.5784 cm^3
• Polarizability: 45.374634 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.06
• LOG S: -4.28
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 7