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

• ChemBase ID: 412141
• Molecular Formular: C25H25F3N4O
• Molecular Mass: 454.4874096
• Monoisotopic Mass: 454.1980461
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(NCc4cnccc4)CC3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C25H25F3N4O/c26-25(27,28)20-6-1-5-19(14-20)24(33)31-22-7-2-8-23(15-22)32-12-9-21(10-13-32)30-17-18-4-3-11-29-16-18/h1-8,11,14-16,21,30H,9-10,12-13,17H2,(H,31,33)
• InChIKey: LLRKOPMPYFLATA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.153796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0579349
• LogD (pH = 7.4): 2.3015404
• Log P: 4.201582
• Molar Refractivity: 124.6059 cm^3
• Polarizability: 45.565144 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.93
• LOG S: -6.47
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6