2-(3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase ID: 861751
• Molecular Formular: C20H23FN4
• Molecular Mass: 338.4218232
• Monoisotopic Mass: 338.19067498
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2cc(ccc2)CCN)CCC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H23FN4/c21-16-6-7-17-18(12-16)24-20(23-17)19-5-2-10-25(19)13-15-4-1-3-14(11-15)8-9-22/h1,3-4,6-7,11-12,19H,2,5,8-10,13,22H2,(H,23,24)
• InChIKey: CGQJZNDDLJLMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}phenyl)ethanamine
• Synonyms: 2-(3-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}phenyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.486034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8451402
• LogD (pH = 7.4): 0.5086392
• Log P: 3.0401063
• Molar Refractivity: 98.1819 cm^3
• Polarizability: 39.039654 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -2.86
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 5