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

• ChemBase ID: 330752
• Molecular Formular: C30H42F3N5O2
• Molecular Mass: 561.6819896
• Monoisotopic Mass: 561.32906027
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3cnccc3)CCC(=O)NCCCOCC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOCCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C30H42F3N5O2/c1-2-40-19-5-13-35-29(39)10-9-25-23-36(22-24-6-4-12-34-21-24)14-11-28(25)38-17-15-37(16-18-38)27-8-3-7-26(20-27)30(31,32)33/h3-4,6-8,12,20-21,25,28H,2,5,9-11,13-19,22-23H2,1H3,(H,35,39)/t25-,28+/m0/s1
• InChIKey: GKFPSZRTAQOYDX-LBNVMWSVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.814487
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0191019
• LogD (pH = 7.4): 1.5664096
• Log P: 3.1746094
• Molar Refractivity: 153.0774 cm^3
• Polarizability: 57.76317 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.81
• LOG S: -5.23
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 10