3-chloro-N-cyclopentyl-4-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 739823
• Molecular Formular: C21H28ClF3N2O2
• Molecular Mass: 432.9074296
• Monoisotopic Mass: 432.17914049
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)CCCC(F)(F)F)cc1)Cl)NC1CCCC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CCCC(F)(F)F)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H28ClF3N2O2/c22-18-14-15(20(28)26-16-4-1-2-5-16)6-7-19(18)29-17-8-12-27(13-9-17)11-3-10-21(23,24)25/h6-7,14,16-17H,1-5,8-13H2,(H,26,28)
• InChIKey: FITGJFWKASFKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopentyl-4-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopentyl-4-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxy}benzamide
• Synonyms: 3-chloro-N-cyclopentyl-4-{[1-(4,4,4-trifluorobutyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7853129
• LogD (pH = 7.4): 3.5590472
• Log P: 4.389504
• Molar Refractivity: 107.8223 cm^3
• Polarizability: 40.851017 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.21
• LOG S: -6.59
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7