1-{octahydropyrrolo[1,2-a]piperazin-2-yl}-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase ID: 463522
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)CC2N(CC1)CCC2
• Canonical SMILES: O=C(N1CCN2C(C1)CCC2)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H29N3O/c24-20(23-14-13-22-10-4-7-19(22)15-23)16-21-11-8-18(9-12-21)17-5-2-1-3-6-17/h1-3,5-6,18-19H,4,7-16H2
• InChIKey: TUBXKWISBDYDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{octahydropyrrolo[1,2-a]piperazin-2-yl}-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-2-(4-phenylpiperidin-1-yl)ethanone
• Synonyms: 2-[(4-phenylpiperidin-1-yl)acetyl]octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Log P: 1.8924356
• Molar Refractivity: 97.7352 cm^3
• Polarizability: 38.119205 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.1761863
• LogD (pH = 7.4): 0.12715082

供应商提供(Chembridge)

• Log P: 2.57
• LOG S: -3.78
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0