4-(1H-1,3-benzodiazol-1-yl)-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 598186
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n1(C2(C(=O)O)CCN(C(=O)c3[nH]ccc3)CC2)cnc2c1cccc2
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc[nH]1)n1cnc2c1cccc2
• InChI: InChI=1S/C18H18N4O3/c23-16(14-5-3-9-19-14)21-10-7-18(8-11-21,17(24)25)22-12-20-13-4-1-2-6-15(13)22/h1-6,9,12,19H,7-8,10-11H2,(H,24,25)
• InChIKey: VGFPCUMDTFGVCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-yl)-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-yl)-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-benzimidazol-1-yl)-1-(1H-pyrrol-2-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8124447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.01770207
• LogD (pH = 7.4): -1.4973491
• Log P: 0.14765431
• Molar Refractivity: 91.0187 cm^3
• Polarizability: 35.619995 Å^3
• Polar Surface Area: 91.22 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: 0.02
• LOG S: -2.99
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3