1-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 430046
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)C/C=C/c1occc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C/C=C/c1ccco1)NCc1ccccn1
• InChI: InChI=1S/C24H32N4O2/c29-24(26-18-21-7-1-2-12-25-21)20-6-3-14-28(19-20)22-10-15-27(16-11-22)13-4-8-23-9-5-17-30-23/h1-2,4-5,7-9,12,17,20,22H,3,6,10-11,13-16,18-19H2,(H,26,29)/b8-4+
• InChIKey: JBSGARXCPPRYIW-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-[(2E)-3-(2-furyl)-2-propen-1-yl]-N-(2-pyridinylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.406182
• LogD (pH = 7.4): -0.8374854
• Log P: 1.8456352
• Molar Refractivity: 119.6416 cm^3
• Polarizability: 46.150368 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -3.43
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 7