3-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}benzoic acid

• ChemBase ID: 321813
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(c2cc(C(=O)O)ccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1cccc(c1)C(=O)O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C23H21N3O4/c27-22(26-11-8-19(9-12-26)30-20-5-2-10-24-15-20)18-6-7-21(25-14-18)16-3-1-4-17(13-16)23(28)29/h1-7,10,13-15,19H,8-9,11-12H2,(H,28,29)
• InChIKey: ROKAYTWBKWQOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}benzoic acid
• IUPAC Traditional name: 3-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}benzoic acid
• Synonyms: 3-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9385011
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.705095
• LogD (pH = 7.4): -0.9164451
• Log P: 1.2792127
• Molar Refractivity: 110.6206 cm^3
• Polarizability: 43.388077 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.05
• LOG S: -3.89
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 5