5-chloro-2-fluoro-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}benzamide

• ChemBase ID: 840566
• Molecular Formular: C18H16ClF4N3O
• Molecular Mass: 401.7857528
• Monoisotopic Mass: 401.09180271
• SMILES: c1(C(=O)NC2CN(c3ncc(C(F)(F)F)cc3)CCC2)c(ccc(c1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)F
• InChI: InChI=1S/C18H16ClF4N3O/c19-12-4-5-15(20)14(8-12)17(27)25-13-2-1-7-26(10-13)16-6-3-11(9-24-16)18(21,22)23/h3-6,8-9,13H,1-2,7,10H2,(H,25,27)
• InChIKey: QJEKSHODQSSGNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-fluoro-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}benzamide
• IUPAC Traditional name: 5-chloro-2-fluoro-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}benzamide
• Synonyms: 5-chloro-2-fluoro-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.954822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.236237
• LogD (pH = 7.4): 4.4212646
• Log P: 4.4242716
• Molar Refractivity: 94.9134 cm^3
• Polarizability: 34.312782 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.51
• LOG S: -7.33
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3