N-tert-butyl-5-chloro-2-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase ID: 317503
• Molecular Formular: C17H25ClN2O2
• Molecular Mass: 324.8456
• Monoisotopic Mass: 324.16045573
• SMILES: c1(C(=O)NC(C)(C)C)c(OC2CCN(CC2)C)ccc(c1)Cl
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1C(=O)NC(C)(C)C)Cl
• InChI: InChI=1S/C17H25ClN2O2/c1-17(2,3)19-16(21)14-11-12(18)5-6-15(14)22-13-7-9-20(4)10-8-13/h5-6,11,13H,7-10H2,1-4H3,(H,19,21)
• InChIKey: NPRVKLOZZPJTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-5-chloro-2-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: N-tert-butyl-5-chloro-2-[(1-methylpiperidin-4-yl)oxy]benzamide
• Synonyms: N-(tert-butyl)-5-chloro-2-[(1-methyl-4-piperidinyl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9366455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26592937
• LogD (pH = 7.4): 1.4918866
• Log P: 2.5747013
• Molar Refractivity: 90.5578 cm^3
• Polarizability: 34.915585 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -4.06
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4