1-{3-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 630248
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)C2CN(C(=O)C)CCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C20H25FN4O2/c1-13(26)25-8-2-3-15(12-25)20(27)24-9-6-14(7-10-24)19-22-17-5-4-16(21)11-18(17)23-19/h4-5,11,14-15H,2-3,6-10,12H2,1H3,(H,22,23)
• InChIKey: RBJDLXMTOVTTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{3-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}ethanone
• Synonyms: 2-{1-[(1-acetyl-3-piperidinyl)carbonyl]-4-piperidinyl}-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.831938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8967766
• LogD (pH = 7.4): 1.1047055
• Log P: 1.1082184
• Molar Refractivity: 99.4666 cm^3
• Polarizability: 39.208603 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -3.43
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2