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

• ChemBase ID: 729135
• Molecular Formular: C29H38F3N5OS
• Molecular Mass: 561.7051296
• Monoisotopic Mass: 561.27491652
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3cnccc3)CCC(=O)N3CCSCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCSCC1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C29H38F3N5OS/c30-29(31,32)25-4-1-5-26(19-25)35-11-13-36(14-12-35)27-8-10-34(21-23-3-2-9-33-20-23)22-24(27)6-7-28(38)37-15-17-39-18-16-37/h1-5,9,19-20,24,27H,6-8,10-18,21-22H2/t24-,27+/m0/s1
• InChIKey: HZPNUTODWSTSEF-RPLLCQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-1-(thiomorpholin-4-yl)propan-1-one
• Synonyms: 4-[3-((3S*,4R*)-1-(3-pyridinylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanoyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.80405927
• LogD (pH = 7.4): 1.7814523
• Log P: 3.389652
• Molar Refractivity: 152.6767 cm^3
• Polarizability: 57.556152 Å^3
• Polar Surface Area: 42.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -4.24
• Polar Surface Area: 42.92 Å^2
• Rotatable Bonds: 7