6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase ID: 683509
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2ncc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H21N5O2/c26-20(27)16-3-4-18(23-12-16)24-10-1-2-17(14-24)19-22-9-11-25(19)13-15-5-7-21-8-6-15/h3-9,11-12,17H,1-2,10,13-14H2,(H,26,27)
• InChIKey: MQVCMDZZVUSEFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• Synonyms: 6-{3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9779085
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.071433835
• LogD (pH = 7.4): 0.3792587
• Log P: 0.58607525
• Molar Refractivity: 102.2895 cm^3
• Polarizability: 38.171314 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -1.43
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5