3-chloro-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

• ChemBase ID: 674462
• Molecular Formular: C18H25ClN2O5
• Molecular Mass: 384.8545
• Monoisotopic Mass: 384.14519959
• SMILES: N1(C(=O)COC)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)COC
• InChI: InChI=1S/C18H25ClN2O5/c1-24-10-7-20-18(23)13-3-4-16(15(19)11-13)26-14-5-8-21(9-6-14)17(22)12-25-2/h3-4,11,14H,5-10,12H2,1-2H3,(H,20,23)
• InChIKey: ICTOVOQOWUCJHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-chloro-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• Synonyms: 3-chloro-4-{[1-(methoxyacetyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659839
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5265388
• LogD (pH = 7.4): 0.52653897
• Log P: 0.526539
• Molar Refractivity: 98.5203 cm^3
• Polarizability: 37.95137 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -3.25
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8