N-[3-(methylsulfanyl)phenyl]-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide

• ChemBase ID: 690099
• Molecular Formular: C29H39F3N4OS
• Molecular Mass: 548.7063696
• Monoisotopic Mass: 548.27966755
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)Nc1cc(SC)ccc1)C(C)C
• Canonical SMILES: CSc1cccc(c1)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C29H39F3N4OS/c1-21(2)36-13-12-27(22(20-36)10-11-28(37)33-24-7-5-9-26(19-24)38-3)35-16-14-34(15-17-35)25-8-4-6-23(18-25)29(30,31)32/h4-9,18-19,21-22,27H,10-17,20H2,1-3H3,(H,33,37)/t22-,27+/m0/s1
• InChIKey: OUYLUQBQMQEQJK-WXVAWEFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)phenyl]-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-[3-(methylsulfanyl)phenyl]propanamide
• Synonyms: 3-((3S*,4R*)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)-N-[3-(methylthio)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.964874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0239507
• LogD (pH = 7.4): 3.491239
• Log P: 5.717185
• Molar Refractivity: 153.4489 cm^3
• Polarizability: 57.285446 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.91
• LOG S: -6.72
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 6