4-{[3-(acetamidomethyl)piperidin-1-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

• ChemBase ID: 720162
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(cn(nc1)C)NC(=O)c1ccc(CN2CC(CNC(=O)C)CCC2)cc1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1ccc(cc1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C20H27N5O2/c1-15(26)21-10-17-4-3-9-25(13-17)12-16-5-7-18(8-6-16)20(27)23-19-11-22-24(2)14-19/h5-8,11,14,17H,3-4,9-10,12-13H2,1-2H3,(H,21,26)(H,23,27)
• InChIKey: MCMCOYNNFSJLCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(acetamidomethyl)piperidin-1-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: 4-{[3-(acetamidomethyl)piperidin-1-yl]methyl}-N-(1-methylpyrazol-4-yl)benzamide
• Synonyms: 4-({3-[(acetylamino)methyl]piperidin-1-yl}methyl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.445551
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9509915
• LogD (pH = 7.4): -0.20952953
• Log P: 0.9665693
• Molar Refractivity: 118.5824 cm^3
• Polarizability: 40.086025 Å^3
• Polar Surface Area: 79.26 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: 0.42
• LOG S: -2.25
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6