4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-(furan-2-ylmethyl)piperidine

• ChemBase ID: 862358
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H27N3O2/c1-2-18-19-6-3-9-22(19)12-13-23(18)20(24)16-7-10-21(11-8-16)15-17-5-4-14-25-17/h3-6,9,14,16,18H,2,7-8,10-13,15H2,1H3
• InChIKey: GPHOBPOPVRQTDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-(furan-2-ylmethyl)piperidine
• IUPAC Traditional name: 4-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1-(furan-2-ylmethyl)piperidine
• Synonyms: 1-ethyl-2-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2651738
• LogD (pH = 7.4): 1.5086024
• Log P: 2.4040163
• Molar Refractivity: 98.1085 cm^3
• Polarizability: 37.862347 Å^3
• Polar Surface Area: 41.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.51
• LOG S: -4.69
• Polar Surface Area: 41.62 Å^2
• Rotatable Bonds: 4