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

• ChemBase ID: 669184
• Molecular Formular: C17H24ClN3O4
• Molecular Mass: 369.84316
• Monoisotopic Mass: 369.14553394
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(=O)N)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C17H24ClN3O4/c1-24-9-6-20-17(23)12-2-3-15(14(18)10-12)25-13-4-7-21(8-5-13)11-16(19)22/h2-3,10,13H,4-9,11H2,1H3,(H2,19,22)(H,20,23)
• InChIKey: SPKUUESAEOAYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.9
• LOG S: -2.67
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -1.2392477
• LogD (pH = 7.4): 0.03274982
• Log P: 0.1448069
• Molar Refractivity: 95.7025 cm^3
• Polarizability: 36.916985 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.410654
• H Acceptors: 5
• H Donor: 2