N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 580260
• Molecular Formular: C21H24F3N3O
• Molecular Mass: 391.4299696
• Monoisotopic Mass: 391.18714706
• SMILES: C(c1cc(C(=O)NCC2CN(Cc3nc(ccc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)CNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O/c1-15-5-2-9-19(26-15)14-27-10-4-6-16(13-27)12-25-20(28)17-7-3-8-18(11-17)21(22,23)24/h2-3,5,7-9,11,16H,4,6,10,12-14H2,1H3,(H,25,28)
• InChIKey: FUHKTLRGPYVSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• Synonyms: N-({1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methyl)-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.586365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0594738
• LogD (pH = 7.4): 2.7432199
• Log P: 3.174017
• Molar Refractivity: 102.7021 cm^3
• Polarizability: 38.30035 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -5.32
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5