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

• ChemBase ID: 753392
• Molecular Formular: C23H35ClN2O3
• Molecular Mass: 422.9886
• Monoisotopic Mass: 422.23362067
• SMILES: N1(C2CC(CCC2)(C)C)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCCC(C1)(C)C
• InChI: InChI=1S/C23H35ClN2O3/c1-23(2)10-4-5-18(16-23)26-12-8-19(9-13-26)29-21-7-6-17(15-20(21)24)22(27)25-11-14-28-3/h6-7,15,18-19H,4-5,8-14,16H2,1-3H3,(H,25,27)
• InChIKey: ADWDWWGCXUZZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40249333
• LogD (pH = 7.4): 1.3320063
• Log P: 3.860103
• Molar Refractivity: 117.8336 cm^3
• Polarizability: 45.953434 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.61
• LOG S: -5.78
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6