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

• ChemBase ID: 402510
• Molecular Formular: C27H41F3N4O2
• Molecular Mass: 510.6352496
• Monoisotopic Mass: 510.31816123
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)CC(C)C)CCC(=O)N3CCOCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CC(CN1CC[C@H]([C@H](C1)CCC(=O)N1CCOCC1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C27H41F3N4O2/c1-21(2)19-31-9-8-25(22(20-31)6-7-26(35)34-14-16-36-17-15-34)33-12-10-32(11-13-33)24-5-3-4-23(18-24)27(28,29)30/h3-5,18,21-22,25H,6-17,19-20H2,1-2H3/t22-,25+/m0/s1
• InChIKey: NBMCNDMLUJXBJV-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-(morpholin-4-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-(morpholin-4-yl)propan-1-one
• Synonyms: 4-[3-((3S*,4R*)-1-isobutyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2916883
• LogD (pH = 7.4): 0.9757814
• Log P: 3.5474951
• Molar Refractivity: 137.6796 cm^3
• Polarizability: 52.046368 Å^3
• Polar Surface Area: 39.26 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: 3.18
• LOG S: -3.3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 6