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

• ChemBase ID: 577293
• Molecular Formular: C18H21F3N4O
• Molecular Mass: 366.3807496
• Monoisotopic Mass: 366.16674597
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)16-11-15(23-24-16)17(26)22-14-7-4-9-25(12-14)10-8-13-5-2-1-3-6-13/h1-3,5-6,11,14H,4,7-10,12H2,(H,22,26)(H,23,24)
• InChIKey: CSIJEBSNMYLAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.874159
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4130871
• LogD (pH = 7.4): 2.1245444
• Log P: 2.4405286
• Molar Refractivity: 93.7976 cm^3
• Polarizability: 34.267765 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.26
• LOG S: -4.8
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5