N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-ethyl-6-oxopiperidine-3-carboxamide

• ChemBase ID: 324841
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1c(n(c2c1cc(CNC(=O)C1CN(C(=O)CC1)CC)cc2)C)C
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C18H24N4O2/c1-4-22-11-14(6-8-17(22)23)18(24)19-10-13-5-7-16-15(9-13)20-12(2)21(16)3/h5,7,9,14H,4,6,8,10-11H2,1-3H3,(H,19,24)
• InChIKey: UVOTZGXSFSDMDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-ethyl-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-1-ethyl-6-oxopiperidine-3-carboxamide
• Synonyms: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-1-ethyl-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.569241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.060721632
• LogD (pH = 7.4): 0.5763475
• Log P: 0.59830093
• Molar Refractivity: 92.1695 cm^3
• Polarizability: 36.422215 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.66
• LOG S: -2.16
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4