1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 476100
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nc2c([nH]1)c(C)c(cc2)C)NCc1ccco1
• InChI: InChI=1S/C21H26N4O2/c1-14-5-6-18-20(15(14)2)24-19(23-18)13-25-9-7-16(8-10-25)21(26)22-12-17-4-3-11-27-17/h3-6,11,16H,7-10,12-13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: RMRUGTIXXYUHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-N-(2-furylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.063234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.83053076
• LogD (pH = 7.4): 2.335496
• Log P: 2.5754738
• Molar Refractivity: 105.0249 cm^3
• Polarizability: 41.36484 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -3.87
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5