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

• ChemBase ID: 562459
• Molecular Formular: C22H33ClN2O3
• Molecular Mass: 408.96202
• Monoisotopic Mass: 408.21797061
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3CCCCC3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1CCCCC1
• InChI: InChI=1S/C22H33ClN2O3/c1-27-14-11-24-22(26)18-7-8-21(20(23)15-18)28-19-9-12-25(13-10-19)16-17-5-3-2-4-6-17/h7-8,15,17,19H,2-6,9-14,16H2,1H3,(H,24,26)
• InChIKey: OWJNYUZJEOVVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18120418
• LogD (pH = 7.4): 1.3920977
• Log P: 3.5880494
• Molar Refractivity: 113.5407 cm^3
• Polarizability: 44.114647 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -5.17
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7