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

• ChemBase ID: 495387
• Molecular Formular: C19H17N5O2
• Molecular Mass: 347.37058
• Monoisotopic Mass: 347.13822481
• SMILES: n1(C2(C(=O)O)CCN(c3nccc(C#N)c3)CC2)cnc2c1cccc2
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C19H17N5O2/c20-12-14-5-8-21-17(11-14)23-9-6-19(7-10-23,18(25)26)24-13-22-15-3-1-2-4-16(15)24/h1-5,8,11,13H,6-7,9-10H2,(H,25,26)
• InChIKey: LDYUSAUBXXLMLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2880504
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.94004875
• LogD (pH = 7.4): -0.52253747
• Log P: 1.2185725
• Molar Refractivity: 95.8174 cm^3
• Polarizability: 37.139896 Å^3
• Polar Surface Area: 95.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -3.1
• Polar Surface Area: 95.04 Å^2
• Rotatable Bonds: 3