2-(6-aminopyridin-3-yl)-2-{4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}acetic acid

• ChemBase ID: 744432
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: N1(C(C(=O)O)c2cnc(N)cc2)CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(c1ccc(nc1)N)C(=O)O
• InChI: InChI=1S/C19H23N3O2S/c1-13-2-5-15(6-3-13)25-16-8-10-22(11-9-16)18(19(23)24)14-4-7-17(20)21-12-14/h2-7,12,16,18H,8-11H2,1H3,(H2,20,21)(H,23,24)
• InChIKey: USBJHIDDBQCOOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-aminopyridin-3-yl)-2-{4-[(4-methylphenyl)sulfanyl]piperidin-1-yl}acetic acid
• IUPAC Traditional name: (6-aminopyridin-3-yl)({4-[(4-methylphenyl)sulfanyl]piperidin-1-yl})acetic acid
• Synonyms: (6-aminopyridin-3-yl){4-[(4-methylphenyl)thio]piperidin-1-yl}acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 3.22
• LOG S: -6.63
• Polar Surface Area: 79.45 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 1.0872536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.038133316
• LogD (pH = 7.4): 0.1561463
• Log P: 0.15971291
• Molar Refractivity: 102.7071 cm^3
• Polarizability: 39.165066 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5