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

• ChemBase ID: 397050
• Molecular Formular: C24H38N2O4
• Molecular Mass: 418.56952
• Monoisotopic Mass: 418.28315771
• SMILES: c1(c(cc(cc1)OC)OC1CCN(C2CC(CCC2)(C)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)C1CCCC(C1)(C)C)OC
• InChI: InChI=1S/C24H38N2O4/c1-24(2)11-5-6-18(17-24)26-13-9-19(10-14-26)30-22-16-20(29-4)7-8-21(22)23(27)25-12-15-28-3/h7-8,16,18-19H,5-6,9-15,17H2,1-4H3,(H,25,27)
• InChIKey: CWFYGKSBPLIVAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35970566
• LogD (pH = 7.4): 0.56577903
• Log P: 3.098387
• Molar Refractivity: 119.492 cm^3
• Polarizability: 46.581966 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.95
• LOG S: -4.8
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6