2-(6-aminopyridin-3-yl)-2-(4-benzylpiperidin-1-yl)acetic acid

• ChemBase ID: 661391
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(C(C(=O)O)c2cnc(N)cc2)CCC(Cc2ccccc2)CC1
• Canonical SMILES: OC(=O)C(c1ccc(nc1)N)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c20-17-7-6-16(13-21-17)18(19(23)24)22-10-8-15(9-11-22)12-14-4-2-1-3-5-14/h1-7,13,15,18H,8-12H2,(H2,20,21)(H,23,24)
• InChIKey: LDLTXVWIHMRCPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-aminopyridin-3-yl)-2-(4-benzylpiperidin-1-yl)acetic acid
• IUPAC Traditional name: (6-aminopyridin-3-yl)(4-benzylpiperidin-1-yl)acetic acid
• Synonyms: (6-aminopyridin-3-yl)(4-benzylpiperidin-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2755262
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.008436226
• LogD (pH = 7.4): 0.13275792
• Log P: 0.13252737
• Molar Refractivity: 94.6742 cm^3
• Polarizability: 36.122257 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -6.2
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5