3-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase ID: 714865
• Molecular Formular: C22H25FN4O2
• Molecular Mass: 396.4579032
• Monoisotopic Mass: 396.19615428
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN(Cc1nc2c([nH]1)cccc2)C)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H25FN4O2/c1-26(14-20-24-18-5-2-3-6-19(18)25-20)15-22(29)11-4-12-27(21(22)28)13-16-7-9-17(23)10-8-16/h2-3,5-10,29H,4,11-15H2,1H3,(H,24,25)
• InChIKey: AHNFIYQBLVGSBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• Synonyms: 3-{[(1H-benzimidazol-2-ylmethyl)(methyl)amino]methyl}-1-(4-fluorobenzyl)-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.43552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41378936
• LogD (pH = 7.4): 1.9832995
• Log P: 2.2632449
• Molar Refractivity: 108.9107 cm^3
• Polarizability: 43.081547 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.11
• LOG S: -3.19
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6