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

• ChemBase ID: 354421
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: Cc1ccc(c(n1)N1CCC(CC1)c1nccn1Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C21H23N5O2/c1-15-4-5-18(21(27)28)20(24-15)25-10-6-17(7-11-25)19-23-9-12-26(19)14-16-3-2-8-22-13-16/h2-5,8-9,12-13,17H,6-7,10-11,14H2,1H3,(H,27,28)
• InChIKey: PJZJEGKKNGUWHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -1.47
• Polar Surface Area: 84.14 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 2.6571238
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6560473
• LogD (pH = 7.4): 0.29212636
• Log P: 0.33773327
• Molar Refractivity: 107.035 cm^3
• Polarizability: 39.937702 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5