1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

• ChemBase ID: 563941
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N1CCN(CC1)CCn1cccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C21H30N4O2/c26-21(19-5-3-9-24(17-19)18-20-6-4-16-27-20)25-14-12-23(13-15-25)11-10-22-7-1-2-8-22/h1-2,4,6-8,16,19H,3,5,9-15,17-18H2
• InChIKey: VDCAMMQKRSBBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-[2-(pyrrol-1-yl)ethyl]piperazine
• Synonyms: 1-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.873336
• LogD (pH = 7.4): 0.38174042
• Log P: 1.7967175
• Molar Refractivity: 106.6297 cm^3
• Polarizability: 41.155403 Å^3
• Polar Surface Area: 44.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -3.65
• Polar Surface Area: 44.86 Å^2
• Rotatable Bonds: 6