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

• ChemBase ID: 340897
• Molecular Formular: C18H20N2O3S
• Molecular Mass: 344.428
• Monoisotopic Mass: 344.11946351
• SMILES: N1(C(=O)/C=C/c2sccc2)CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccco1)/C=C/c1cccs1
• InChI: InChI=1S/C18H20N2O3S/c21-17(8-7-15-5-3-11-24-15)20-9-1-4-14(13-20)12-19-18(22)16-6-2-10-23-16/h2-3,5-8,10-11,14H,1,4,9,12-13H2,(H,19,22)/b8-7+
• InChIKey: STTPWYILJCSBLD-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.87
• LOG S: -5.04
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 94.1716 cm^3
• Polarizability: 35.20186 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.0257635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1359792
• LogD (pH = 7.4): 2.13598
• Log P: 2.1359801