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

• ChemBase ID: 787865
• Molecular Formular: C22H33ClN2O4
• Molecular Mass: 424.96142
• Monoisotopic Mass: 424.21288523
• SMILES: c1(C(=O)NCC(O)COCC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: CCOCC(CNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1)O
• InChI: InChI=1S/C22H33ClN2O4/c1-2-28-15-18(26)14-24-22(27)20-13-16(23)7-8-21(20)29-19-9-11-25(12-10-19)17-5-3-4-6-17/h7-8,13,17-19,26H,2-6,9-12,14-15H2,1H3,(H,24,27)
• InChIKey: QXTUWUISPPLZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5281
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.81154317
• LogD (pH = 7.4): 0.5259942
• Log P: 2.5549412
• Molar Refractivity: 114.92 cm^3
• Polarizability: 44.730877 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.88
• LOG S: -5.13
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7