1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase ID: 655126
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(N1CCN(C(=O)C2CCN(Cc3occc3)CC2)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1[nH]ccc1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H26N4O3/c25-19(16-5-8-22(9-6-16)15-17-3-2-14-27-17)23-10-12-24(13-11-23)20(26)18-4-1-7-21-18/h1-4,7,14,16,21H,5-6,8-13,15H2
• InChIKey: XSKDKZAAYWRBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC Traditional name: 1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-(1H-pyrrole-2-carbonyl)piperazine
• Synonyms: 1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-4-(1H-pyrrol-2-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0527067
• LogD (pH = 7.4): -0.2789313
• Log P: 0.616483
• Molar Refractivity: 102.6172 cm^3
• Polarizability: 38.888767 Å^3
• Polar Surface Area: 72.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.92
• LOG S: -2.42
• Polar Surface Area: 72.79 Å^2
• Rotatable Bonds: 4