N-[2-(dimethylamino)ethyl]-1-{1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 340157
• Molecular Formular: C20H25F3N6O2
• Molecular Mass: 438.4467096
• Monoisotopic Mass: 438.19910873
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2c(C(F)(F)F)cccc2)CC1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C20H25F3N6O2/c1-27(2)12-9-24-18(30)17-13-29(26-25-17)14-7-10-28(11-8-14)19(31)15-5-3-4-6-16(15)20(21,22)23/h3-6,13-14H,7-12H2,1-2H3,(H,24,30)
• InChIKey: HPBYYADQZCJRLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-1-{1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-1-{1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-1-{1-[2-(trifluoromethyl)benzoyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.709013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4029747
• LogD (pH = 7.4): 0.34559
• Log P: 1.4847646
• Molar Refractivity: 121.3071 cm^3
• Polarizability: 40.098404 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.21
• LOG S: -4.5
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5