N-(1H-1,3-benzodiazol-2-yl)-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide

• ChemBase ID: 376618
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN1CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C18H20N6O2/c25-16(23-17-21-14-4-1-2-5-15(14)22-17)12-24-10-6-13(7-11-24)26-18-19-8-3-9-20-18/h1-5,8-9,13H,6-7,10-12H2,(H2,21,22,23,25)
• InChIKey: UDACESFPBOLXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.553522
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.47450918
• LogD (pH = 7.4): 1.429764
• Log P: 1.4804497
• Molar Refractivity: 97.3283 cm^3
• Polarizability: 38.02514 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.07
• LOG S: -3.54
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 5