N-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 375225
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NC1CCN(Cc3occc3)CC1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H24N4O3/c25-10-9-24-14-21-18-12-15(3-4-19(18)24)20(26)22-16-5-7-23(8-6-16)13-17-2-1-11-27-17/h1-4,11-12,14,16,25H,5-10,13H2,(H,22,26)
• InChIKey: FXOHTZSQXPAWCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[1-(2-furylmethyl)piperidin-4-yl]-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.670603
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7945502
• LogD (pH = 7.4): 0.0253606
• Log P: 0.6789203
• Molar Refractivity: 102.5872 cm^3
• Polarizability: 40.00309 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -2.2
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 6