2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 746504
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1nc(C)ccc1C(=O)O)C
• InChI: InChI=1S/C20H29N5O2/c1-15-5-6-17(20(26)27)19(22-15)25-12-7-16(8-13-25)18-21-9-14-24(18)11-4-10-23(2)3/h5-6,9,14,16H,4,7-8,10-13H2,1-3H3,(H,26,27)
• InChIKey: UKPLIZAYGRTECE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-6-methylpyridine-3-carboxylic acid
• Synonyms: 2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-6-methylnicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6582482
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3650494
• LogD (pH = 7.4): -1.2230178
• Log P: -0.9582504
• Molar Refractivity: 107.4638 cm^3
• Polarizability: 40.13215 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -2.81
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 7