N-benzyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-N-methylpiperidin-3-amine

• ChemBase ID: 350403
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(C(=O)N2CC(N(Cc3ccccc3)C)CCC2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H28N4O2/c1-27(16-18-7-4-3-5-8-18)20-9-6-14-28(17-20)24(29)23-15-22(25-26-23)19-10-12-21(30-2)13-11-19/h3-5,7-8,10-13,15,20H,6,9,14,16-17H2,1-2H3,(H,25,26)
• InChIKey: YJRDDGGLZWNEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-N-methylpiperidin-3-amine
• IUPAC Traditional name: N-benzyl-1-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]-N-methylpiperidin-3-amine
• Synonyms: N-benzyl-1-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.511365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52564746
• LogD (pH = 7.4): 2.2143886
• Log P: 3.2547421
• Molar Refractivity: 119.565 cm^3
• Polarizability: 46.742718 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.35
• LOG S: -4.33
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5