4-(1H-1,3-benzodiazol-1-yl)-1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 539823
• Molecular Formular: C20H19F2N3O2
• Molecular Mass: 371.3805664
• Monoisotopic Mass: 371.1445333
• SMILES: n1(C2(C(=O)O)CCN(CC2)Cc2cc(c(cc2)F)F)cnc2c1cccc2
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccc(c(c1)F)F)n1cnc2c1cccc2
• InChI: InChI=1S/C20H19F2N3O2/c21-15-6-5-14(11-16(15)22)12-24-9-7-20(8-10-24,19(26)27)25-13-23-17-3-1-2-4-18(17)25/h1-6,11,13H,7-10,12H2,(H,26,27)
• InChIKey: HSXLZVGBZVWTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-yl)-1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-yl)-1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-benzimidazol-1-yl)-1-(3,4-difluorobenzyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2919908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3289558
• LogD (pH = 7.4): 0.47324258
• Log P: 0.5097839
• Molar Refractivity: 96.4861 cm^3
• Polarizability: 37.761627 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -6.7
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4