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

• ChemBase ID: 512138
• Molecular Formular: C20H31ClN2O3
• Molecular Mass: 382.92474
• Monoisotopic Mass: 382.20232054
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)CC(CC)C)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(CC)C
• InChI: InChI=1S/C20H31ClN2O3/c1-4-15(2)14-23-10-7-17(8-11-23)26-19-6-5-16(13-18(19)21)20(24)22-9-12-25-3/h5-6,13,15,17H,4,7-12,14H2,1-3H3,(H,22,24)
• InChIKey: CMLIHMUNIREVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21257532
• LogD (pH = 7.4): 1.1015134
• Log P: 3.162638
• Molar Refractivity: 106.1409 cm^3
• Polarizability: 41.161625 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: 3.79
• LOG S: -4.44
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7