3-(4-methoxyphenyl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 664650
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C25H30N4O2/c1-28(21-9-6-15-29(18-21)16-14-19-7-4-3-5-8-19)25(30)24-17-23(26-27-24)20-10-12-22(31-2)13-11-20/h3-5,7-8,10-13,17,21H,6,9,14-16,18H2,1-2H3,(H,26,27)
• InChIKey: SMQIVJQBFNDWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-methoxyphenyl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-methoxyphenyl)-N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.490576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0533402
• LogD (pH = 7.4): 2.8094337
• Log P: 3.6219435
• Molar Refractivity: 124.32 cm^3
• Polarizability: 48.511803 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.58
• LOG S: -5.08
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6