3-{2-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine

• ChemBase ID: 653469
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: N1(C(c2n(ccc2)CC1)c1cnccc1)C(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1c1cccnc1)ccc2)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C23H26N4O2/c28-23(18-7-11-25(12-8-18)17-20-5-3-15-29-20)27-14-13-26-10-2-6-21(26)22(27)19-4-1-9-24-16-19/h1-6,9-10,15-16,18,22H,7-8,11-14,17H2
• InChIKey: AZGCETODLOQENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7005558
• LogD (pH = 7.4): 1.1352069
• Log P: 2.0314865
• Molar Refractivity: 111.2916 cm^3
• Polarizability: 42.87015 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.47
• LOG S: -2.86
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 4