4-[1-(2-phenylethyl)pyrrolidin-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine

• ChemBase ID: 704940
• Molecular Formular: C22H29F3N2O
• Molecular Mass: 394.4736696
• Monoisotopic Mass: 394.22319822
• SMILES: C1(C(=O)N2CCC(C3CN(CC3)CCc3ccccc3)CC2)(C(F)(F)F)CC1
• Canonical SMILES: O=C(C1(CC1)C(F)(F)F)N1CCC(CC1)C1CCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H29F3N2O/c23-22(24,25)21(10-11-21)20(28)27-14-8-18(9-15-27)19-7-13-26(16-19)12-6-17-4-2-1-3-5-17/h1-5,18-19H,6-16H2
• InChIKey: UXVWMPKRAJLEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-phenylethyl)pyrrolidin-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine
• IUPAC Traditional name: 4-[1-(2-phenylethyl)pyrrolidin-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine
• Synonyms: 4-[1-(2-phenylethyl)-3-pyrrolidinyl]-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.39973563
• LogD (pH = 7.4): 1.133759
• Log P: 3.8758974
• Molar Refractivity: 104.1467 cm^3
• Polarizability: 39.417175 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.56
• LOG S: -4.19
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5