1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(methylamino)ethan-1-one

• ChemBase ID: 629615
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)CNC)CCC1
• Canonical SMILES: CNCC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C16H22N4O/c1-11-5-3-7-13-15(11)19-16(18-13)12-6-4-8-20(10-12)14(21)9-17-2/h3,5,7,12,17H,4,6,8-10H2,1-2H3,(H,18,19)
• InChIKey: DKOVWVXTZPIIKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(methylamino)ethan-1-one
• IUPAC Traditional name: 1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(methylamino)ethanone
• Synonyms: N-methyl-2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.043763
• LogD (pH = 7.4): -0.15736844
• Log P: 1.2738683
• Molar Refractivity: 82.4282 cm^3
• Polarizability: 33.15631 Å^3
• Polar Surface Area: 61.02 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: 1.52
• LOG S: -2.59
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3