2-chloro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-(trifluoromethyl)benzamide

• ChemBase ID: 333903
• Molecular Formular: C19H25ClF3N3O
• Molecular Mass: 403.8695096
• Monoisotopic Mass: 403.16382478
• SMILES: c1(C(=O)NC2CN(C3CCN(CC3)C)CCC2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C19H25ClF3N3O/c1-25-9-6-15(7-10-25)26-8-2-3-14(12-26)24-18(27)16-11-13(19(21,22)23)4-5-17(16)20/h4-5,11,14-15H,2-3,6-10,12H2,1H3,(H,24,27)
• InChIKey: TVKMSMUZINAGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-(trifluoromethyl)benzamide
• IUPAC Traditional name: 2-chloro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-(trifluoromethyl)benzamide
• Synonyms: 2-chloro-N-(1'-methyl-1,4'-bipiperidin-3-yl)-5-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.343086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.600929
• LogD (pH = 7.4): 1.0502737
• Log P: 3.0404706
• Molar Refractivity: 101.493 cm^3
• Polarizability: 37.982178 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.23
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3