3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 721051
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: c1(C(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)c(oc(c1)C)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C23H31N3O3/c1-17-15-21(18(2)29-17)23(28)26-13-6-7-19(16-26)9-10-22(27)25(3)14-11-20-8-4-5-12-24-20/h4-5,8,12,15,19H,6-7,9-11,13-14,16H2,1-3H3
• InChIKey: JJELCOXJQWOKTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-[1-(2,5-dimethyl-3-furoyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0165622
• LogD (pH = 7.4): 2.0599513
• Log P: 2.0605357
• Molar Refractivity: 113.4721 cm^3
• Polarizability: 42.99895 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.6
• LOG S: -4.12
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 7