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

• ChemBase ID: 659805
• Molecular Formular: C19H26ClF3N2O
• Molecular Mass: 390.8707496
• Monoisotopic Mass: 390.1685758
• SMILES: C(CCC(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C19H26ClF3N2O/c1-24(18(26)8-10-19(21,22)23)13-16-3-2-11-25(14-16)12-9-15-4-6-17(20)7-5-15/h4-7,16H,2-3,8-14H2,1H3
• InChIKey: FJUSEHGXHZDUFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6483934
• LogD (pH = 7.4): 2.18993
• Log P: 3.8984725
• Molar Refractivity: 98.6132 cm^3
• Polarizability: 37.286453 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.98
• LOG S: -4.6
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7