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

• ChemBase ID: 501370
• Molecular Formular: C27H41F3N4O
• Molecular Mass: 494.6358496
• Monoisotopic Mass: 494.32324661
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)CC(C)C)CCC(=O)N3CCCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CC(CN1CC[C@H]([C@H](C1)CCC(=O)N1CCCC1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C27H41F3N4O/c1-21(2)19-31-13-10-25(22(20-31)8-9-26(35)34-11-3-4-12-34)33-16-14-32(15-17-33)24-7-5-6-23(18-24)27(28,29)30/h5-7,18,21-22,25H,3-4,8-17,19-20H2,1-2H3/t22-,25+/m0/s1
• InChIKey: PVQOTGFFPYZNIR-WIOPSUGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-(2-methylpropyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[(3S,4R)-1-(2-methylpropyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 1-{(3S*,4R*)-1-isobutyl-3-[3-oxo-3-(1-pyrrolidinyl)propyl]-4-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.66739047
• LogD (pH = 7.4): 1.6000793
• Log P: 4.171793
• Molar Refractivity: 136.1461 cm^3
• Polarizability: 51.32016 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.42
• LOG S: -4.34
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 6