1-(1,4-dithiepan-6-yl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 475085
• Molecular Formular: C14H23NO2S2
• Molecular Mass: 301.46792
• Monoisotopic Mass: 301.11702098
• SMILES: C1(C(=O)O)(CN(C2CSCCSC2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)C1CSCCSC1)C(=O)O
• InChI: InChI=1S/C14H23NO2S2/c1-2-4-14(13(16)17)5-3-6-15(11-14)12-9-18-7-8-19-10-12/h2,12H,1,3-11H2,(H,16,17)
• InChIKey: RYZGTZVVJJEQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-dithiepan-6-yl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1,4-dithiepan-6-yl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-(1,4-dithiepan-6-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7475164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2229429
• LogD (pH = 7.4): -0.21718298
• Log P: -0.21701671
• Molar Refractivity: 84.3225 cm^3
• Polarizability: 32.978188 Å^3
• Polar Surface Area: 40.54 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: 2.67
• LOG S: -5.75
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4