methyl 3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propanoate

• ChemBase ID: 660161
• Molecular Formular: C16H20FN3O2
• Molecular Mass: 305.3473032
• Monoisotopic Mass: 305.15395512
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(CCC(=O)OC)CCCC1
• Canonical SMILES: COC(=O)CCN1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C16H20FN3O2/c1-22-15(21)7-9-20-8-3-2-4-14(20)16-18-12-6-5-11(17)10-13(12)19-16/h5-6,10,14H,2-4,7-9H2,1H3,(H,18,19)
• InChIKey: HJYMXJYIHKVIJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propanoate
• IUPAC Traditional name: methyl 3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propanoate
• Synonyms: methyl 3-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4775305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67721134
• LogD (pH = 7.4): 2.1415372
• Log P: 2.3399816
• Molar Refractivity: 80.495 cm^3
• Polarizability: 32.433983 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -2.82
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5