N-(1-cycloheptylpiperidin-3-yl)-2-methylbenzamide

• ChemBase ID: 721281
• Molecular Formular: C20H30N2O
• Molecular Mass: 314.465
• Monoisotopic Mass: 314.23581359
• SMILES: C(=O)(NC1CN(C2CCCCCC2)CCC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H30N2O/c1-16-9-6-7-13-19(16)20(23)21-17-10-8-14-22(15-17)18-11-4-2-3-5-12-18/h6-7,9,13,17-18H,2-5,8,10-12,14-15H2,1H3,(H,21,23)
• InChIKey: NDAOIIFFMWSSRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-2-methylbenzamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-2-methylbenzamide
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.408871
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9311493
• LogD (pH = 7.4): 2.2901566
• Log P: 4.289032
• Molar Refractivity: 95.9198 cm^3
• Polarizability: 37.10834 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.37
• LOG S: -4.36
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3