N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase ID: 521322
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: n1(ncc(c1)CNC(=O)c1ccc(cc1)C1CNCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O/c28-23(21-10-8-20(9-11-21)22-7-4-12-24-15-22)25-13-19-14-26-27(17-19)16-18-5-2-1-3-6-18/h1-3,5-6,8-11,14,17,22,24H,4,7,12-13,15-16H2,(H,25,28)
• InChIKey: XECSALCBQZMJCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-4-(piperidin-3-yl)benzamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.997386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11105478
• LogD (pH = 7.4): 0.60047984
• Log P: 3.107387
• Molar Refractivity: 123.5057 cm^3
• Polarizability: 42.690113 Å^3
• Polar Surface Area: 58.95 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: 2.84
• LOG S: -4.36
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6