4-(1H-imidazol-1-yl)-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 318279
• Molecular Formular: C14H15N3O3S
• Molecular Mass: 305.3522
• Monoisotopic Mass: 305.08341236
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cccs1)n1cncc1
• InChI: InChI=1S/C14H15N3O3S/c18-12(11-2-1-9-21-11)16-6-3-14(4-7-16,13(19)20)17-8-5-15-10-17/h1-2,5,8-10H,3-4,6-7H2,(H,19,20)
• InChIKey: KCSDKLGCEXSNPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-(2-thienylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.8423827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.02767417
• LogD (pH = 7.4): -0.74658895
• Log P: 0.0010011138
• Molar Refractivity: 77.3166 cm^3
• Polarizability: 29.184904 Å^3
• Polar Surface Area: 75.43 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 0.53
• LOG S: -1.88
• Polar Surface Area: 75.43 Å^2