N-tert-butyl-2-methyl-3-[2-(4-methylpiperidin-1-yl)propanamido]benzamide

• ChemBase ID: 699300
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C(=O)(c1c(c(NC(=O)C(N2CCC(CC2)C)C)ccc1)C)NC(C)(C)C
• Canonical SMILES: CC1CCN(CC1)C(C(=O)Nc1cccc(c1C)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C21H33N3O2/c1-14-10-12-24(13-11-14)16(3)19(25)22-18-9-7-8-17(15(18)2)20(26)23-21(4,5)6/h7-9,14,16H,10-13H2,1-6H3,(H,22,25)(H,23,26)
• InChIKey: KSYDCNRKKSJLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-methyl-3-[2-(4-methylpiperidin-1-yl)propanamido]benzamide
• IUPAC Traditional name: N-tert-butyl-2-methyl-3-[2-(4-methylpiperidin-1-yl)propanamido]benzamide
• Synonyms: N-(tert-butyl)-2-methyl-3-{[2-(4-methylpiperidin-1-yl)propanoyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.198361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3886762
• LogD (pH = 7.4): 3.0538607
• Log P: 3.4503016
• Molar Refractivity: 108.3564 cm^3
• Polarizability: 40.858875 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -4.36
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5