N-({1-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase ID: 612346
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N1(C(=O)/C=C/c2ccc(cc2)OC)CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C21H24N2O4/c1-26-18-9-6-16(7-10-18)8-11-20(24)23-12-2-4-17(15-23)14-22-21(25)19-5-3-13-27-19/h3,5-11,13,17H,2,4,12,14-15H2,1H3,(H,22,25)/b11-8+
• InChIKey: QKUPVJDZHAYXKH-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-({1-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl}methyl)furan-2-carboxamide
• Synonyms: N-({1-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-3-piperidinyl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0257635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0654266
• LogD (pH = 7.4): 2.0654273
• Log P: 2.0654275
• Molar Refractivity: 103.7449 cm^3
• Polarizability: 39.039783 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -4.97
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5