N-{[1-(3-acetamidopropanoyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase ID: 585148
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: N1(C(=O)CCNC(=O)C)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-18(28)25-14-13-23(29)27-15-5-6-19(17-27)16-26-24(30)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-4,7-12,19H,5-6,13-17H2,1H3,(H,25,28)(H,26,30)
• InChIKey: DKKGYJXVZKJHHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-acetamidopropanoyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC Traditional name: N-{[1-(3-acetamidopropanoyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• Synonyms: N-{[1-(N-acetyl-beta-alanyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.847923
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5823746
• LogD (pH = 7.4): 1.5823749
• Log P: 1.5823749
• Molar Refractivity: 117.1137 cm^3
• Polarizability: 46.05201 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -4.97
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7