N-benzyl-N-methyl-1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-3-amine

• ChemBase ID: 342052
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(C(=O)N2CC(N(Cc3ccccc3)C)CCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-26(16-18-9-4-2-5-10-18)20-13-8-14-27(17-20)23(28)22-15-21(24-25-22)19-11-6-3-7-12-19/h2-7,9-12,15,20H,8,13-14,16-17H2,1H3,(H,24,25)
• InChIKey: CUYRZCGSAAPHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-benzyl-N-methyl-1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidin-3-amine
• Synonyms: N-benzyl-N-methyl-1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.467169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6833889
• LogD (pH = 7.4): 2.371656
• Log P: 3.3977451
• Molar Refractivity: 113.1018 cm^3
• Polarizability: 44.25302 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.39
• LOG S: -4.46
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5