2-(3-hydroxypiperidin-1-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide

• ChemBase ID: 743234
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)CN1CC(O)CCC1)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)CN1CCCC(C1)O)C
• InChI: InChI=1S/C18H26N4O3/c1-21(18(24)12-22-8-3-4-13(23)11-22)9-7-17-19-15-6-5-14(25-2)10-16(15)20-17/h5-6,10,13,23H,3-4,7-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: YWYNCNYOLHBCQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypiperidin-1-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• IUPAC Traditional name: 2-(3-hydroxypiperidin-1-yl)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• Synonyms: 2-(3-hydroxypiperidin-1-yl)-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.137982
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2337909
• LogD (pH = 7.4): -0.13704832
• Log P: 0.24726404
• Molar Refractivity: 95.2045 cm^3
• Polarizability: 38.198063 Å^3
• Polar Surface Area: 81.69 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: 1.23
• LOG S: -2.78
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 6