N-cyclopropyl-2-({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase ID: 684000
• Molecular Formular: C23H30N2O4
• Molecular Mass: 398.4953
• Monoisotopic Mass: 398.22055745
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(o1)CC)C(=O)NC1CC1
• InChI: InChI=1S/C23H30N2O4/c1-3-17-6-7-20(28-17)15-25-12-10-18(11-13-25)29-22-14-19(27-2)8-9-21(22)23(26)24-16-4-5-16/h6-9,14,16,18H,3-5,10-13,15H2,1-2H3,(H,24,26)
• InChIKey: KCCZOZIKNFCMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC Traditional name: N-cyclopropyl-2-({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• Synonyms: N-cyclopropyl-2-({1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}oxy)-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3558628
• LogD (pH = 7.4): 2.1068072
• Log P: 2.7313938
• Molar Refractivity: 112.299 cm^3
• Polarizability: 43.066776 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.42
• LOG S: -4.92
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6