3-({1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}methyl)benzoic acid

• ChemBase ID: 623707
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(c(nccc1)N)CN1CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H23N3O2/c20-18-17(5-2-8-21-18)13-22-9-6-14(7-10-22)11-15-3-1-4-16(12-15)19(23)24/h1-5,8,12,14H,6-7,9-11,13H2,(H2,20,21)(H,23,24)
• InChIKey: OYSRTHFQBVNIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}methyl)benzoic acid
• IUPAC Traditional name: 3-({1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}methyl)benzoic acid
• Synonyms: 3-({1-[(2-amino-3-pyridinyl)methyl]-4-piperidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.881064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.056420874
• LogD (pH = 7.4): 0.091224425
• Log P: 0.10453175
• Molar Refractivity: 96.1005 cm^3
• Polarizability: 36.09397 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: 2.81
• LOG S: -3.97
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5