N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-3-methylfuran-2-carboxamide

• ChemBase ID: 684939
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(C(=O)NCC2CCN(Cc3ncc(cc3)CC)CC2)c(cco1)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)CNC(=O)c1occc1C
• InChI: InChI=1S/C20H27N3O2/c1-3-16-4-5-18(21-12-16)14-23-9-6-17(7-10-23)13-22-20(24)19-15(2)8-11-25-19/h4-5,8,11-12,17H,3,6-7,9-10,13-14H2,1-2H3,(H,22,24)
• InChIKey: KRARZMAQTVXBGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-3-methylfuran-2-carboxamide
• IUPAC Traditional name: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-3-methylfuran-2-carboxamide
• Synonyms: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-3-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.557059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57477456
• LogD (pH = 7.4): 2.245801
• Log P: 2.6548998
• Molar Refractivity: 99.31 cm^3
• Polarizability: 37.78205 Å^3
• Polar Surface Area: 58.37 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: 2.38
• LOG S: -2.42
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6