2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-2-yl]-5-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 617788
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2c(nccc2)OCC)CCCC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C20H21FN4O2/c1-2-27-19-14(6-5-10-22-19)20(26)25-11-4-3-7-17(25)18-23-15-9-8-13(21)12-16(15)24-18/h5-6,8-10,12,17H,2-4,7,11H2,1H3,(H,23,24)
• InChIKey: NEEHGYRYTPEOOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-2-yl]-5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(2-ethoxypyridine-3-carbonyl)piperidin-2-yl]-5-fluoro-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(2-ethoxy-3-pyridinyl)carbonyl]-2-piperidinyl}-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -4.29
• Polar Surface Area: 71.11 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.467013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0268538
• LogD (pH = 7.4): 3.134472
• Log P: 3.1360822
• Molar Refractivity: 99.252 cm^3
• Polarizability: 38.675858 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4