5-methyl-2-(2-methylpropanamido)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide

• ChemBase ID: 816380
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(C(=O)NC2CCN(Cc3cnccc3)CC2)c(NC(=O)C(C)C)ccc(c1)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1C(=O)NC1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C23H30N4O2/c1-16(2)22(28)26-21-7-6-17(3)13-20(21)23(29)25-19-8-11-27(12-9-19)15-18-5-4-10-24-14-18/h4-7,10,13-14,16,19H,8-9,11-12,15H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: ZHXPPDMPCHRENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(2-methylpropanamido)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
• IUPAC Traditional name: 5-methyl-2-(2-methylpropanamido)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
• Synonyms: 2-(isobutyrylamino)-5-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.729808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8407396
• LogD (pH = 7.4): 2.593432
• Log P: 3.225823
• Molar Refractivity: 117.0455 cm^3
• Polarizability: 44.026527 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.16
• LOG S: -2.62
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6