N-methyl-N-(4-{2-[3-(pyridine-2-carbonyl)piperidin-1-yl]acetamido}phenyl)acetamide

• ChemBase ID: 565440
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: C1(C(=O)c2ncccc2)CN(CC(=O)Nc2ccc(N(C(=O)C)C)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N(C(=O)C)C)CN1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C22H26N4O3/c1-16(27)25(2)19-10-8-18(9-11-19)24-21(28)15-26-13-5-6-17(14-26)22(29)20-7-3-4-12-23-20/h3-4,7-12,17H,5-6,13-15H2,1-2H3,(H,24,28)
• InChIKey: YZUKRGFBQPPHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(4-{2-[3-(pyridine-2-carbonyl)piperidin-1-yl]acetamido}phenyl)acetamide
• IUPAC Traditional name: N-methyl-N-(4-{2-[3-(pyridine-2-carbonyl)piperidin-1-yl]acetamido}phenyl)acetamide
• Synonyms: N-{4-[acetyl(methyl)amino]phenyl}-2-[3-(pyridin-2-ylcarbonyl)piperidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.587133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4786572
• LogD (pH = 7.4): 1.3212713
• Log P: 1.3556662
• Molar Refractivity: 111.845 cm^3
• Polarizability: 42.532585 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -3.6
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6