N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(piperidin-3-yl)benzamide

• ChemBase ID: 836924
• Molecular Formular: C19H21F3N4O
• Molecular Mass: 378.3914496
• Monoisotopic Mass: 378.16674597
• SMILES: C(c1nc(nc(c1)C)CNC(=O)c1cc(C2CNCCC2)ccc1)(F)(F)F
• Canonical SMILES: Cc1nc(CNC(=O)c2cccc(c2)C2CCCNC2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O/c1-12-8-16(19(20,21)22)26-17(25-12)11-24-18(27)14-5-2-4-13(9-14)15-6-3-7-23-10-15/h2,4-5,8-9,15,23H,3,6-7,10-11H2,1H3,(H,24,27)
• InChIKey: ISPWJUJNLLUVBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(piperidin-3-yl)benzamide
• Synonyms: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.688595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.48483104
• LogD (pH = 7.4): 0.35713625
• Log P: 2.8499155
• Molar Refractivity: 96.3579 cm^3
• Polarizability: 35.56711 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -4.09
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5