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

• ChemBase ID: 498739
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)C1CN(C(=O)N)CCC1
• Canonical SMILES: CCn1c(CCNC(=O)C2CCCN(C2)C(=O)N)nc2c1cccc2
• InChI: InChI=1S/C18H25N5O2/c1-2-23-15-8-4-3-7-14(15)21-16(23)9-10-20-17(24)13-6-5-11-22(12-13)18(19)25/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H2,19,25)(H,20,24)
• InChIKey: HMWRJCDUZXLKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.348921
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46357673
• LogD (pH = 7.4): 0.6280601
• Log P: 0.63066435
• Molar Refractivity: 95.0776 cm^3
• Polarizability: 37.64219 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.37
• LOG S: -2.02
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5