N4-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase ID: 590246
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(C(=O)N(C)C)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N5O2/c1-26(2)22(29)27-13-11-16(12-14-27)21(28)23-17-9-7-15(8-10-17)20-24-18-5-3-4-6-19(18)25-20/h3-10,16H,11-14H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: QYPZREVPVVTZSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC Traditional name: N4-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• Synonyms: N~4~-[4-(1H-benzimidazol-2-yl)phenyl]-N~1~,N~1~-dimethylpiperidine-1,4-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.520004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.191599
• LogD (pH = 7.4): 2.3468547
• Log P: 2.3493114
• Molar Refractivity: 123.4007 cm^3
• Polarizability: 44.30007 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.01
• LOG S: -4.62
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3