3-(3-methoxypropyl)-1-[3-(pyridin-3-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase ID: 659965
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2cnccc2)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)CCc1cccnc1)C(=O)O
• InChI: InChI=1S/C18H26N2O4/c1-24-12-4-9-18(17(22)23)8-3-11-20(14-18)16(21)7-6-15-5-2-10-19-13-15/h2,5,10,13H,3-4,6-9,11-12,14H2,1H3,(H,22,23)
• InChIKey: YCICFTZIPOQATB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropyl)-1-[3-(pyridin-3-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methoxypropyl)-1-[3-(pyridin-3-yl)propanoyl]piperidine-3-carboxylic acid
• Synonyms: 3-(3-methoxypropyl)-1-(3-pyridin-3-ylpropanoyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1248693
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.067144126
• LogD (pH = 7.4): -1.5889852
• Log P: 0.37786207
• Molar Refractivity: 90.0361 cm^3
• Polarizability: 35.080223 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.9
• LOG S: -1.11
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 8