N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3-(piperidin-4-ylmethyl)benzamide

• ChemBase ID: 397063
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: n1c(cc([nH]1)CN(C(=O)c1cc(CC2CCNCC2)ccc1)C)C(C)(C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CC1CCNCC1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C22H32N4O/c1-22(2,3)20-14-19(24-25-20)15-26(4)21(27)18-7-5-6-17(13-18)12-16-8-10-23-11-9-16/h5-7,13-14,16,23H,8-12,15H2,1-4H3,(H,24,25)
• InChIKey: WUJLOURBLUEBLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3-(piperidin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-3-(piperidin-4-ylmethyl)benzamide
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3-(4-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.413313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4683081
• LogD (pH = 7.4): 0.92577356
• Log P: 3.7004366
• Molar Refractivity: 111.4232 cm^3
• Polarizability: 42.301132 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: 2.7
• LOG S: -4.19
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6