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

• ChemBase ID: 725156
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C16H22N4O/c1-10-5-6-13-15(11(10)2)19-14(18-13)9-20-7-3-4-12(8-20)16(17)21/h5-6,12H,3-4,7-9H2,1-2H3,(H2,17,21)(H,18,19)
• InChIKey: YMHOPBCYBMKCOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.074313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3014704
• LogD (pH = 7.4): 1.3355591
• Log P: 1.7229855
• Molar Refractivity: 82.9707 cm^3
• Polarizability: 33.074448 Å^3
• Polar Surface Area: 75.01 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: 2.02
• LOG S: -3.01
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3