1-[(2-aminopyridin-3-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase ID: 633839
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: C1(C(=O)O)(CN(Cc2c(nccc2)N)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)Cc1cccnc1N)C(=O)O
• InChI: InChI=1S/C16H25N3O3/c1-22-10-4-7-16(15(20)21)6-3-9-19(12-16)11-13-5-2-8-18-14(13)17/h2,5,8H,3-4,6-7,9-12H2,1H3,(H2,17,18)(H,20,21)
• InChIKey: HTODJPPZOGGNRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminopyridin-3-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2-aminopyridin-3-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(2-amino-3-pyridinyl)methyl]-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.426052
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4405353
• LogD (pH = 7.4): -1.3933065
• Log P: -1.3892664
• Molar Refractivity: 86.0685 cm^3
• Polarizability: 32.83871 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.64
• LOG S: -4.06
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 7