N-(pyridin-3-ylmethyl)-4-[4-({[3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]benzamide

• ChemBase ID: 368242
• Molecular Formular: C26H27F3N4O
• Molecular Mass: 468.5139896
• Monoisotopic Mass: 468.21369616
• SMILES: C(c1cc(CNC2CCN(c3ccc(C(=O)NCc4cnccc4)cc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)C(F)(F)F)NCc1cccnc1
• InChI: InChI=1S/C26H27F3N4O/c27-26(28,29)22-5-1-3-19(15-22)17-31-23-10-13-33(14-11-23)24-8-6-21(7-9-24)25(34)32-18-20-4-2-12-30-16-20/h1-9,12,15-16,23,31H,10-11,13-14,17-18H2,(H,32,34)
• InChIKey: GAXYMHHVQVMIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-4-[4-({[3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]benzamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-4-[4-({[3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]benzamide
• Synonyms: N-(3-pyridinylmethyl)-4-(4-{[3-(trifluoromethyl)benzyl]amino}-1-piperidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.60746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6526522
• LogD (pH = 7.4): 1.7630467
• Log P: 3.9084866
• Molar Refractivity: 127.6601 cm^3
• Polarizability: 47.218876 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.96
• LOG S: -6.94
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7