4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide

• ChemBase ID: 410116
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(C(=O)NCc2cnccc2)NCC1
• Canonical SMILES: CCn1c(CN2CCNC(C2)C(=O)NCc2cccnc2)nc2c1cccc2
• InChI: InChI=1S/C21H26N6O/c1-2-27-19-8-4-3-7-17(19)25-20(27)15-26-11-10-23-18(14-26)21(28)24-13-16-6-5-9-22-12-16/h3-9,12,18,23H,2,10-11,13-15H2,1H3,(H,24,28)
• InChIKey: WKZWNCQZDUNRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• IUPAC Traditional name: 4-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• Synonyms: 4-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-N-(3-pyridinylmethyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.080575
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5006882
• LogD (pH = 7.4): 0.36319882
• Log P: 0.9320966
• Molar Refractivity: 108.2434 cm^3
• Polarizability: 43.37469 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.07
• LOG S: -2.43
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6