N-[(5-methylfuran-2-yl)methyl]-3-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-3-yl}propanamide

• ChemBase ID: 707098
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)/C=C/c2ncccc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)/C=C/c1ccccn1
• InChI: InChI=1S/C22H27N3O3/c1-17-7-10-20(28-17)15-24-21(26)11-8-18-5-4-14-25(16-18)22(27)12-9-19-6-2-3-13-23-19/h2-3,6-7,9-10,12-13,18H,4-5,8,11,14-16H2,1H3,(H,24,26)/b12-9+
• InChIKey: SKBVHJYYSINFGZ-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylfuran-2-yl)methyl]-3-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(5-methylfuran-2-yl)methyl]-3-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-3-yl}propanamide
• Synonyms: N-[(5-methyl-2-furyl)methyl]-3-{1-[(2E)-3-(2-pyridinyl)-2-propenoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.906081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9400721
• LogD (pH = 7.4): 1.9772367
• Log P: 1.9777335
• Molar Refractivity: 108.4246 cm^3
• Polarizability: 41.274925 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -5.39
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 7