1-(5-chlorothiophene-2-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 536773
• Molecular Formular: C14H16ClNO3S
• Molecular Mass: 313.79974
• Monoisotopic Mass: 313.05394206
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C)CCC2)sc(cc1)Cl
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1ccc(s1)Cl)C(=O)O
• InChI: InChI=1S/C14H16ClNO3S/c1-2-6-14(13(18)19)7-3-8-16(9-14)12(17)10-4-5-11(15)20-10/h2,4-5H,1,3,6-9H2,(H,18,19)
• InChIKey: QCWHFQUGFZXKBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chlorothiophene-2-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-chlorothiophene-2-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-[(5-chloro-2-thienyl)carbonyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2696958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0713813
• LogD (pH = 7.4): 0.3394949
• Log P: 3.324342
• Molar Refractivity: 77.7594 cm^3
• Polarizability: 29.984406 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -3.96
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4