N3-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 540474
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)C1CN(C(=O)N)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H23N5O2/c1-21-14-7-3-2-6-13(14)20-15(21)8-9-19-16(23)12-5-4-10-22(11-12)17(18)24/h2-3,6-7,12H,4-5,8-11H2,1H3,(H2,18,24)(H,19,23)
• InChIKey: KWAHTQTVPOXQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.33275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0986242
• LogD (pH = 7.4): 0.27109528
• Log P: 0.27385637
• Molar Refractivity: 90.329 cm^3
• Polarizability: 35.80192 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.17
• LOG S: -2.77
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4