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

• ChemBase ID: 461682
• Molecular Formular: C32H42F3N5O
• Molecular Mass: 569.7039896
• Monoisotopic Mass: 569.33414565
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)NCCc1c[nH]c2c1cccc2)C(C)C
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C32H42F3N5O/c1-23(2)40-15-13-30(39-18-16-38(17-19-39)27-7-5-6-26(20-27)32(33,34)35)25(22-40)10-11-31(41)36-14-12-24-21-37-29-9-4-3-8-28(24)29/h3-9,20-21,23,25,30,37H,10-19,22H2,1-2H3,(H,36,41)/t25-,30+/m0/s1
• InChIKey: RYXIRZANZNUIEV-SETSBSEESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.862065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4900612
• LogD (pH = 7.4): 2.9573495
• Log P: 5.1832957
• Molar Refractivity: 159.5857 cm^3
• Polarizability: 61.264797 Å^3
• Polar Surface Area: 54.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.38
• LOG S: -6.76
• Polar Surface Area: 54.61 Å^2
• Rotatable Bonds: 8