3-(3-methoxypropyl)-1-(2-methylpyridin-4-yl)piperidine-3-carboxylic acid

• ChemBase ID: 629816
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C1(C(=O)O)(CN(c2cc(ncc2)C)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)c1ccnc(c1)C)C(=O)O
• InChI: InChI=1S/C16H24N2O3/c1-13-11-14(5-8-17-13)18-9-3-6-16(12-18,15(19)20)7-4-10-21-2/h5,8,11H,3-4,6-7,9-10,12H2,1-2H3,(H,19,20)
• InChIKey: HXEHIKILGUELLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropyl)-1-(2-methylpyridin-4-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methoxypropyl)-1-(2-methylpyridin-4-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-methoxypropyl)-1-(2-methyl-4-pyridinyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3473387
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21465796
• LogD (pH = 7.4): 0.18658082
• Log P: 0.19241776
• Molar Refractivity: 81.532 cm^3
• Polarizability: 31.23331 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -2.35
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6