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

• ChemBase ID: 538136
• Molecular Formular: C28H43F3N4O
• Molecular Mass: 508.6624296
• Monoisotopic Mass: 508.33889668
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)N1CCCCCC1)C(C)C
• Canonical SMILES: CC(N1CC[C@H]([C@H](C1)CCC(=O)N1CCCCCC1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C28H43F3N4O/c1-22(2)35-15-12-26(23(21-35)10-11-27(36)34-13-5-3-4-6-14-34)33-18-16-32(17-19-33)25-9-7-8-24(20-25)28(29,30)31/h7-9,20,22-23,26H,3-6,10-19,21H2,1-2H3/t23-,26+/m0/s1
• InChIKey: NHUFYGSJORTTSR-JYFHCDHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[(3S,4R)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propan-1-one
• Synonyms: 1-[3-((3S*,4R*)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanoyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.10322492
• LogD (pH = 7.4): 2.364064
• Log P: 4.59001
• Molar Refractivity: 140.7713 cm^3
• Polarizability: 53.153984 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.92
• LOG S: -4.39
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 5