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

• ChemBase ID: 362572
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: N1(C(=O)/C=C/c2nc[nH]c2)CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccco1)/C=C/c1c[nH]cn1
• InChI: InChI=1S/C17H20N4O3/c22-16(6-5-14-10-18-12-20-14)21-7-1-3-13(11-21)9-19-17(23)15-4-2-8-24-15/h2,4-6,8,10,12-13H,1,3,7,9,11H2,(H,18,20)(H,19,23)/b6-5+
• InChIKey: RWEFKRJGEGZDSE-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.494412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22799443
• LogD (pH = 7.4): 0.31901994
• Log P: 0.33828983
• Molar Refractivity: 89.7894 cm^3
• Polarizability: 33.37583 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.06
• LOG S: -4.0
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 5