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

• ChemBase ID: 501031
• Molecular Formular: C19H23F3N4O
• Molecular Mass: 380.4073296
• Monoisotopic Mass: 380.18239604
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C(F)(F)F)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H23F3N4O/c1-25(18(27)16-12-17(24-23-16)19(20,21)22)15-8-5-10-26(13-15)11-9-14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H,23,24)
• InChIKey: FGMNJDCNKBNTDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.68
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.56

JChem

• Molar Refractivity: 98.6943 cm^3
• Polarizability: 36.08886 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 7.9469414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47011688
• LogD (pH = 7.4): 2.169007
• Log P: 2.518798