3-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 854095
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(C/C(=C/c2occc2)/C)CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C21H32N2O3/c1-17(14-19-4-2-12-25-19)16-23-10-8-18(9-11-23)6-7-21(24)22-15-20-5-3-13-26-20/h2,4,12,14,18,20H,3,5-11,13,15-16H2,1H3,(H,22,24)/b17-14+
• InChIKey: OACYHQGWPZFDHU-SAPNQHFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-{1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.839616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5660907
• LogD (pH = 7.4): 1.1704068
• Log P: 2.3697693
• Molar Refractivity: 104.1238 cm^3
• Polarizability: 40.302647 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -3.74
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 8