4-(1H-1,3-benzodiazol-1-yl)-1-(6-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase ID: 786712
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1(C2(C(=O)O)CCN(c3cc(ncn3)OC)CC2)cnc2c1cccc2
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C18H19N5O3/c1-26-16-10-15(19-11-20-16)22-8-6-18(7-9-22,17(24)25)23-12-21-13-4-2-3-5-14(13)23/h2-5,10-12H,6-9H2,1H3,(H,24,25)
• InChIKey: DSMGDXINNIFKDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-yl)-1-(6-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-yl)-1-(6-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-benzimidazol-1-yl)-1-(6-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.062187
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.7183103
• LogD (pH = 7.4): -0.64139557
• Log P: 0.7162183
• Molar Refractivity: 95.6937 cm^3
• Polarizability: 36.94664 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.03
• LOG S: -3.12
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4