N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 496616
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(C(=O)N[C@H]2[C@H](CN(CC2)C)Cc2ccccc2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN1CC[C@H]([C@H](C1)Cc1ccccc1)NC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-27-13-12-21(19(16-27)14-17-8-4-2-5-9-17)25-23(28)20-15-24-26-22(20)18-10-6-3-7-11-18/h2-11,15,19,21H,12-14,16H2,1H3,(H,24,26)(H,25,28)/t19-,21+/m0/s1
• InChIKey: VDLDGYOTRLZAHR-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-3-phenyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[(3S*,4R*)-3-benzyl-1-methyl-4-piperidinyl]-3-phenyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.931655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.42314342
• LogD (pH = 7.4): 2.1191578
• Log P: 3.248317
• Molar Refractivity: 113.0482 cm^3
• Polarizability: 44.255062 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.18
• LOG S: -4.65
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5