N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-3,3,3-trifluoro-N-methylpropanamide

• ChemBase ID: 315433
• Molecular Formular: C18H24ClF3N2O
• Molecular Mass: 376.8441696
• Monoisotopic Mass: 376.15292574
• SMILES: C(=O)(CC(F)(F)F)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CC(F)(F)F)C
• InChI: InChI=1S/C18H24ClF3N2O/c1-23(17(25)11-18(20,21)22)12-15-3-2-9-24(13-15)10-8-14-4-6-16(19)7-5-14/h4-7,15H,2-3,8-13H2,1H3
• InChIKey: SCMZPTTVUYTNDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-3,3,3-trifluoro-N-methylpropanamide
• IUPAC Traditional name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-3,3,3-trifluoro-N-methylpropanamide
• Synonyms: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-3,3,3-trifluoro-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.891238
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.37809125
• LogD (pH = 7.4): 1.91949
• Log P: 3.522616
• Molar Refractivity: 94.1614 cm^3
• Polarizability: 35.464794 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.8
• LOG S: -4.21
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6