3-(3-methoxypropyl)-1-[2-(thiophen-3-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase ID: 847978
• Molecular Formular: C16H23NO4S
• Molecular Mass: 325.42312
• Monoisotopic Mass: 325.13477922
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2cscc2)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)Cc1ccsc1)C(=O)O
• InChI: InChI=1S/C16H23NO4S/c1-21-8-3-6-16(15(19)20)5-2-7-17(12-16)14(18)10-13-4-9-22-11-13/h4,9,11H,2-3,5-8,10,12H2,1H3,(H,19,20)
• InChIKey: LAMIALJDKMLHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropyl)-1-[2-(thiophen-3-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methoxypropyl)-1-[2-(thiophen-3-yl)acetyl]piperidine-3-carboxylic acid
• Synonyms: 3-(3-methoxypropyl)-1-(3-thienylacetyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.8494916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1748848
• LogD (pH = 7.4): -0.5959183
• Log P: 1.9124632
• Molar Refractivity: 84.6978 cm^3
• Polarizability: 32.825527 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -2.9
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7