N-(2-{1-[3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-2-yl}ethyl)acetamide

• ChemBase ID: 719837
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n1(c(nc2c1cccc2)CC)CCC(=O)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CCc1nc2c(n1CCC(=O)N1CCCCC1CCNC(=O)C)cccc2
• InChI: InChI=1S/C21H30N4O2/c1-3-20-23-18-9-4-5-10-19(18)25(20)15-12-21(27)24-14-7-6-8-17(24)11-13-22-16(2)26/h4-5,9-10,17H,3,6-8,11-15H2,1-2H3,(H,22,26)
• InChIKey: LNLOKZOHDXLDHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-2-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{1-[3-(2-ethyl-1,3-benzodiazol-1-yl)propanoyl]piperidin-2-yl}ethyl)acetamide
• Synonyms: N-(2-{1-[3-(2-ethyl-1H-benzimidazol-1-yl)propanoyl]-2-piperidinyl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.798763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0550461
• LogD (pH = 7.4): 1.6361917
• Log P: 1.6541419
• Molar Refractivity: 105.4036 cm^3
• Polarizability: 42.03428 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.89
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7