N-[2-(4-fluorophenyl)-1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase ID: 500018
• Molecular Formular: C28H34FN3OS
• Molecular Mass: 479.6524632
• Monoisotopic Mass: 479.24066194
• SMILES: N(C(C1CCN(Cc2c3c(ncc2)cccc3)CC1)Cc1ccc(F)cc1)(C(=O)CCSC)C
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)Cc1ccnc2c1cccc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C28H34FN3OS/c1-31(28(33)14-18-34-2)27(19-21-7-9-24(29)10-8-21)22-12-16-32(17-13-22)20-23-11-15-30-26-6-4-3-5-25(23)26/h3-11,15,22,27H,12-14,16-20H2,1-2H3
• InChIKey: JMCYSTRCXCPGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8045521
• LogD (pH = 7.4): 3.3419876
• Log P: 5.060345
• Molar Refractivity: 139.3977 cm^3
• Polarizability: 55.21121 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.75
• LOG S: -5.29
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 8