2-{2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase ID: 373711
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C20H19N5O3/c26-18(27)14-3-8-22-17(12-14)16-4-9-23-19(24-16)25-10-5-20(28,6-11-25)15-2-1-7-21-13-15/h1-4,7-9,12-13,28H,5-6,10-11H2,(H,26,27)
• InChIKey: MYGYKTAFEATJMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• Synonyms: 2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)pyrimidin-4-yl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6132123
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.28149554
• LogD (pH = 7.4): -1.804122
• Log P: 0.4561295
• Molar Refractivity: 102.658 cm^3
• Polarizability: 39.85874 Å^3
• Polar Surface Area: 112.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.48
• LOG S: -3.21
• Polar Surface Area: 112.33 Å^2
• Rotatable Bonds: 4