1-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethyl}piperidin-4-ol

• ChemBase ID: 542818
• Molecular Formular: C18H25FN4O
• Molecular Mass: 332.4157032
• Monoisotopic Mass: 332.20123966
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(CCN2CCC(CC2)O)CCC1
• Canonical SMILES: OC1CCN(CC1)CCN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H25FN4O/c19-13-3-4-15-16(12-13)21-18(20-15)17-2-1-7-23(17)11-10-22-8-5-14(24)6-9-22/h3-4,12,14,17,24H,1-2,5-11H2,(H,20,21)
• InChIKey: GVIISWCRAIZIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethyl}piperidin-4-ol
• IUPAC Traditional name: 1-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethyl}piperidin-4-ol
• Synonyms: 1-{2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]ethyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.478163
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.766107
• LogD (pH = 7.4): 0.026635576
• Log P: 1.371227
• Molar Refractivity: 92.0843 cm^3
• Polarizability: 36.761856 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -1.59
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4