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

• ChemBase ID: 405182
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: C1(C(=O)O)(CN(Cc2ncccc2C)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)Cc1ncccc1C)C(=O)O
• InChI: InChI=1S/C17H26N2O3/c1-14-6-3-9-18-15(14)12-19-10-4-7-17(13-19,16(20)21)8-5-11-22-2/h3,6,9H,4-5,7-8,10-13H2,1-2H3,(H,20,21)
• InChIKey: UPLPOGHXRPBWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5246377
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5555786
• LogD (pH = 7.4): -0.5719501
• Log P: -0.5535378
• Molar Refractivity: 85.5736 cm^3
• Polarizability: 33.453197 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -3.24
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7