1-(3-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-3-oxopropyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 488650
• Molecular Formular: C21H23FN4O2
• Molecular Mass: 382.4313232
• Monoisotopic Mass: 382.18050422
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H23FN4O2/c22-15-7-9-16(10-8-15)23-17-4-3-12-25(14-17)20(27)11-13-26-19-6-2-1-5-18(19)24-21(26)28/h1-2,5-10,17,23H,3-4,11-14H2,(H,24,28)
• InChIKey: OQFQMCCPTNFYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-3-oxopropyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(3-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-3-oxopropyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-(3-{3-[(4-fluorophenyl)amino]-1-piperidinyl}-3-oxopropyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3888285
• LogD (pH = 7.4): 2.4280546
• Log P: 2.4285798
• Molar Refractivity: 107.2207 cm^3
• Polarizability: 39.389664 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.92
• LOG S: -5.09
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 5