3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(propan-2-yloxy)ethyl]benzamide

• ChemBase ID: 339377
• Molecular Formular: C22H35ClN2O3
• Molecular Mass: 410.9779
• Monoisotopic Mass: 410.23362067
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)C
• InChI: InChI=1S/C22H35ClN2O3/c1-16(2)27-13-10-24-21(26)17-6-7-20(19(23)14-17)28-18-8-11-25(12-9-18)15-22(3,4)5/h6-7,14,16,18H,8-13,15H2,1-5H3,(H,24,26)
• InChIKey: ZKLYAVVJSTYNFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(propan-2-yloxy)ethyl]benzamide
• IUPAC Traditional name: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(2-isopropoxyethyl)benzamide
• Synonyms: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-(2-isopropoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59459746
• LogD (pH = 7.4): 2.1043491
• Log P: 3.8694532
• Molar Refractivity: 115.1054 cm^3
• Polarizability: 44.839054 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.33
• LOG S: -5.39
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8