3-(prop-2-en-1-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 754990
• Molecular Formular: C18H23NO3S
• Molecular Mass: 333.44512
• Monoisotopic Mass: 333.1398646
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C)CCC2)scc2c1CCCC2
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1scc2c1CCCC2)C(=O)O
• InChI: InChI=1S/C18H23NO3S/c1-2-8-18(17(21)22)9-5-10-19(12-18)16(20)15-14-7-4-3-6-13(14)11-23-15/h2,11H,1,3-10,12H2,(H,21,22)
• InChIKey: SSDSTTZWDKWPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(prop-2-en-1-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.711897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1537
• LogD (pH = 7.4): 1.3760227
• Log P: 4.0065556
• Molar Refractivity: 91.2769 cm^3
• Polarizability: 34.447437 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: 3.74
• LOG S: -4.82
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4