1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-[3-(piperidine-1-carbonyl)pyridin-2-yl]piperazine

• ChemBase ID: 647195
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(C(=O)N2CCCCC2)c(N2CCN(CC2)C/C=C/c2occc2)nccc1
• Canonical SMILES: O=C(c1cccnc1N1CCN(CC1)C/C=C/c1ccco1)N1CCCCC1
• InChI: InChI=1S/C22H28N4O2/c27-22(26-12-2-1-3-13-26)20-9-4-10-23-21(20)25-16-14-24(15-17-25)11-5-7-19-8-6-18-28-19/h4-10,18H,1-3,11-17H2/b7-5+
• InChIKey: RUMPRDKCECAPEH-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-[3-(piperidine-1-carbonyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-[3-(piperidine-1-carbonyl)pyridin-2-yl]piperazine
• Synonyms: 1-[(2E)-3-(2-furyl)prop-2-en-1-yl]-4-[3-(piperidin-1-ylcarbonyl)pyridin-2-yl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7124822
• LogD (pH = 7.4): 2.7851148
• Log P: 2.8481884
• Molar Refractivity: 113.0292 cm^3
• Polarizability: 41.864403 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.01
• LOG S: -3.69
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5