N-[2-(2-fluorophenyl)-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase ID: 714657
• Molecular Formular: C27H33FN2O2S
• Molecular Mass: 468.6265232
• Monoisotopic Mass: 468.22467753
• SMILES: N(C(Cc1c(F)cccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1)(C(=O)CCSC)C
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)/C=C/c1ccccc1)Cc1ccccc1F)C
• InChI: InChI=1S/C27H33FN2O2S/c1-29(26(31)16-19-33-2)25(20-23-10-6-7-11-24(23)28)22-14-17-30(18-15-22)27(32)13-12-21-8-4-3-5-9-21/h3-13,22,25H,14-20H2,1-2H3/b13-12+
• InChIKey: HQFNRCUAFHVGJP-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• Synonyms: N-(2-(2-fluorophenyl)-1-{1-[(2E)-3-phenyl-2-propenoyl]-4-piperidinyl}ethyl)-N-methyl-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7645426
• LogD (pH = 7.4): 4.7645435
• Log P: 4.7645435
• Molar Refractivity: 135.5512 cm^3
• Polarizability: 51.773556 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.59
• LOG S: -6.38
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 8