1-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 504387
• Molecular Formular: C18H18FN5O3
• Molecular Mass: 371.3656232
• Monoisotopic Mass: 371.13936768
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Cn2c(=O)[nH]c(=O)cc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H18FN5O3/c19-11-4-5-12-13(9-11)21-17(20-12)14-3-1-2-7-24(14)16(26)10-23-8-6-15(25)22-18(23)27/h4-6,8-9,14H,1-3,7,10H2,(H,20,21)(H,22,25,27)
• InChIKey: NCIYFRWFULEHIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.738644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6664527
• LogD (pH = 7.4): 0.77216214
• Log P: 0.7757
• Molar Refractivity: 93.52 cm^3
• Polarizability: 36.555435 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.62
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 3