N,1,3-trimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 519192
• Molecular Formular: C22H29F3N4O
• Molecular Mass: 422.4870696
• Monoisotopic Mass: 422.22934623
• SMILES: c1(n(nc(c1)C)C)C(=O)N(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C22H29F3N4O/c1-16-12-20(28(3)26-16)21(30)27(2)14-18-7-5-10-29(15-18)11-9-17-6-4-8-19(13-17)22(23,24)25/h4,6,8,12-13,18H,5,7,9-11,14-15H2,1-3H3
• InChIKey: PGUJTFXPDKANJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,3-trimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N,2,5-trimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyrazole-3-carboxamide
• Synonyms: N,1,3-trimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.042430863
• LogD (pH = 7.4): 1.5397781
• Log P: 3.170416
• Molar Refractivity: 123.8138 cm^3
• Polarizability: 41.40509 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -5.54
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6