4-(1H-imidazol-1-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 342098
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c1(C(=O)N2CCC(n3cncc3)(C(=O)O)CC2)scc2c1CCCC2
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1scc2c1CCCC2)n1cncc1
• InChI: InChI=1S/C18H21N3O3S/c22-16(15-14-4-2-1-3-13(14)11-25-15)20-8-5-18(6-9-20,17(23)24)21-10-7-19-12-21/h7,10-12H,1-6,8-9H2,(H,23,24)
• InChIKey: CHVYPKDDARAIIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9116619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4263457
• LogD (pH = 7.4): 0.7064293
• Log P: 1.4568412
• Molar Refractivity: 94.7988 cm^3
• Polarizability: 35.621994 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.71
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3