2-(6-aminopyridin-3-yl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)acetic acid

• ChemBase ID: 537132
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: N1(C(C(=O)O)c2cnc(N)cc2)CC=C(CC1)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccc(nc1)N)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C18H19N3O2/c19-16-7-6-15(12-20-16)17(18(22)23)21-10-8-14(9-11-21)13-4-2-1-3-5-13/h1-8,12,17H,9-11H2,(H2,19,20)(H,22,23)
• InChIKey: MGHQBEIYNHVMEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-aminopyridin-3-yl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)acetic acid
• IUPAC Traditional name: (6-aminopyridin-3-yl)(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetic acid
• Synonyms: (6-aminopyridin-3-yl)(4-phenyl-3,6-dihydropyridin-1(2H)-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.221945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.54247814
• LogD (pH = 7.4): -0.43074048
• Log P: -0.4234396
• Molar Refractivity: 90.7692 cm^3
• Polarizability: 34.188263 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -5.32
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4