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

• ChemBase ID: 484679
• Molecular Formular: C25H39F3N4O2
• Molecular Mass: 484.5979696
• Monoisotopic Mass: 484.30251117
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)NCCOC)C(C)C
• Canonical SMILES: COCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C25H39F3N4O2/c1-19(2)32-11-9-23(20(18-32)7-8-24(33)29-10-16-34-3)31-14-12-30(13-15-31)22-6-4-5-21(17-22)25(26,27)28/h4-6,17,19-20,23H,7-16,18H2,1-3H3,(H,29,33)/t20-,23+/m0/s1
• InChIKey: NMUDIGNYQARVDH-NZQKXSOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-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-(2-methoxyethyl)propanamide
• Synonyms: 3-((3S*,4R*)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)-N-(2-methoxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.03261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6688106
• LogD (pH = 7.4): 0.79847765
• Log P: 3.0244238
• Molar Refractivity: 130.1751 cm^3
• Polarizability: 49.099537 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.96
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 7