N-{1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase ID: 340145
• Molecular Formular: C25H29ClF2N2O2S
• Molecular Mass: 495.0247664
• Monoisotopic Mass: 494.1606333
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)CCSC)C)Cc3ccc(F)cc3)CC2)c(ccc(c1)Cl)F
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)c1cc(Cl)ccc1F)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C25H29ClF2N2O2S/c1-29(24(31)11-14-33-2)23(15-17-3-6-20(27)7-4-17)18-9-12-30(13-10-18)25(32)21-16-19(26)5-8-22(21)28/h3-8,16,18,23H,9-15H2,1-2H3
• InChIKey: NVEWZEIBFCZOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-{1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-N-methyl-3-(methylsulfanyl)propanamide
• Synonyms: N-[1-[1-(5-chloro-2-fluorobenzoyl)-4-piperidinyl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0060325
• LogD (pH = 7.4): 5.0060325
• Log P: 5.0060325
• Molar Refractivity: 130.8267 cm^3
• Polarizability: 49.63406 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.45
• LOG S: -6.64
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7