N-[(2-chlorophenyl)methyl]-3-[1-(4,4,4-trifluorobutyl)piperidin-3-yl]propanamide

• ChemBase ID: 858445
• Molecular Formular: C19H26ClF3N2O
• Molecular Mass: 390.8707496
• Monoisotopic Mass: 390.1685758
• SMILES: C(F)(F)(F)CCCN1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)CCCC(F)(F)F
• InChI: InChI=1S/C19H26ClF3N2O/c20-17-7-2-1-6-16(17)13-24-18(26)9-8-15-5-3-11-25(14-15)12-4-10-19(21,22)23/h1-2,6-7,15H,3-5,8-14H2,(H,24,26)
• InChIKey: IOVXAIAEROZHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(4,4,4-trifluorobutyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(4,4,4-trifluorobutyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-[1-(4,4,4-trifluorobutyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.372086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1360321
• LogD (pH = 7.4): 2.8055074
• Log P: 4.233716
• Molar Refractivity: 98.2623 cm^3
• Polarizability: 37.36266 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.87
• LOG S: -5.04
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5