3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide

• ChemBase ID: 548744
• Molecular Formular: C31H43F3N4O4
• Molecular Mass: 592.6927296
• Monoisotopic Mass: 592.32364054
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)Nc1cc(c(c(c1)OC)OC)OC)C(C)C
• Canonical SMILES: COc1cc(NC(=O)CC[C@H]2CN(CC[C@H]2N2CCN(CC2)c2cccc(c2)C(F)(F)F)C(C)C)cc(c1OC)OC
• InChI: InChI=1S/C31H43F3N4O4/c1-21(2)38-12-11-26(37-15-13-36(14-16-37)25-8-6-7-23(17-25)31(32,33)34)22(20-38)9-10-29(39)35-24-18-27(40-3)30(42-5)28(19-24)41-4/h6-8,17-19,21-22,26H,9-16,20H2,1-5H3,(H,35,39)/t22-,26+/m0/s1
• InChIKey: GQBDHZPQPDJXLA-BKMJKUGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
• Synonyms: 3-((3S*,4R*)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)-N-(3,4,5-trimethoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898468
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.0772802
• LogD (pH = 7.4): 2.3900082
• Log P: 4.615954
• Molar Refractivity: 160.0796 cm^3
• Polarizability: 60.028503 Å^3
• Polar Surface Area: 66.51 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.69
• LOG S: -5.87
• Polar Surface Area: 66.51 Å^2
• Rotatable Bonds: 6