N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide

• ChemBase ID: 478300
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: c1([nH]nc(c1)C)CN1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-18-14-23(27-26-18)17-28-13-5-6-19(16-28)15-25-24(29)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-4,7-12,14,19H,5-6,13,15-17H2,1H3,(H,25,29)(H,26,27)
• InChIKey: YOXKTMNEUASKMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC Traditional name: N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• Synonyms: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0897434
• LogD (pH = 7.4): 2.804618
• Log P: 3.3037796
• Molar Refractivity: 118.1086 cm^3
• Polarizability: 46.00206 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.58
• LOG S: -5.59
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6