3-{2-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one

• ChemBase ID: 383130
• Molecular Formular: C21H28FN5O2
• Molecular Mass: 401.4777232
• Monoisotopic Mass: 401.22270338
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)CC2N(C(C)C)CCNC2=O)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)F)C(C)C
• InChI: InChI=1S/C21H28FN5O2/c1-13(2)27-10-7-23-21(29)18(27)12-19(28)26-8-5-14(6-9-26)20-24-16-4-3-15(22)11-17(16)25-20/h3-4,11,13-14,18H,5-10,12H2,1-2H3,(H,23,29)(H,24,25)
• InChIKey: LDUHEWNHQXECIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one
• IUPAC Traditional name: 3-{2-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4-isopropylpiperazin-2-one
• Synonyms: 3-{2-[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-4-isopropyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.829766
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6175106
• LogD (pH = 7.4): 0.9347324
• Log P: 1.0758331
• Molar Refractivity: 107.4987 cm^3
• Polarizability: 42.57481 Å^3
• Polar Surface Area: 81.33 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: 2.16
• LOG S: -2.59
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3