N-benzyl-N-methyl-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide

• ChemBase ID: 729956
• Molecular Formular: C33H40F3N5O
• Molecular Mass: 579.6988096
• Monoisotopic Mass: 579.31849559
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3cnccc3)CCC(=O)N(Cc3ccccc3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C33H40F3N5O/c1-38(23-26-7-3-2-4-8-26)32(42)13-12-28-25-39(24-27-9-6-15-37-22-27)16-14-31(28)41-19-17-40(18-20-41)30-11-5-10-29(21-30)33(34,35)36/h2-11,15,21-22,28,31H,12-14,16-20,23-25H2,1H3/t28-,31+/m0/s1
• InChIKey: RKWQSKVIAVYPST-QCENPCRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• IUPAC Traditional name: N-benzyl-N-methyl-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• Synonyms: N-benzyl-N-methyl-3-((3S*,4R*)-1-(3-pyridinylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.55925524
• LogD (pH = 7.4): 3.1447666
• Log P: 4.7529664
• Molar Refractivity: 161.9292 cm^3
• Polarizability: 61.089622 Å^3
• Polar Surface Area: 42.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.77
• LOG S: -5.03
• Polar Surface Area: 42.92 Å^2
• Rotatable Bonds: 9