1-acetyl-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 346882
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1c(n(c2c1cc(CNC(=O)C1CN(C(=O)C)CCC1)cc2)C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C18H24N4O2/c1-12-20-16-9-14(6-7-17(16)21(12)3)10-19-18(24)15-5-4-8-22(11-15)13(2)23/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H,19,24)
• InChIKey: OPKYVDKYEMNKDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.569445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2387351
• LogD (pH = 7.4): 0.39833403
• Log P: 0.42028746
• Molar Refractivity: 92.0666 cm^3
• Polarizability: 36.422215 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.56
• LOG S: -2.07
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3