6-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 699578
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n1c([nH]c2c1cccc2)CC1CN(c2ncc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H20N4O2/c24-19(25)14-7-8-18(20-11-14)23-9-3-4-13(12-23)10-17-21-15-5-1-2-6-16(15)22-17/h1-2,5-8,11,13H,3-4,9-10,12H2,(H,21,22)(H,24,25)
• InChIKey: TXQXHZYUJPVSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 6-[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9780207
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.85895795
• LogD (pH = 7.4): 0.54756504
• Log P: 1.0853869
• Molar Refractivity: 95.5449 cm^3
• Polarizability: 37.043007 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.74
• LOG S: -3.99
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4