2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-4-carboxylic acid

• ChemBase ID: 390641
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(n(ccn1)C(C)C)C1CCN(c2cc(C(=O)O)ccn2)CC1
• Canonical SMILES: OC(=O)c1ccnc(c1)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C17H22N4O2/c1-12(2)21-10-7-19-16(21)13-4-8-20(9-5-13)15-11-14(17(22)23)3-6-18-15/h3,6-7,10-13H,4-5,8-9H2,1-2H3,(H,22,23)
• InChIKey: DFTMYVPPOIGCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]pyridine-4-carboxylic acid
• Synonyms: 2-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]isonicotinic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.01
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.78

JChem

• Molar Refractivity: 89.1552 cm^3
• Polarizability: 33.16443 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 0.89177746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11176629
• LogD (pH = 7.4): 0.5531897
• Log P: 0.60175157