4-(2-methyl-1H-imidazol-1-yl)-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase ID: 356879
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2cscc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cscc1)n1ccnc1C
• InChI: InChI=1S/C15H19N3O2S/c1-12-16-5-8-18(12)15(14(19)20)3-6-17(7-4-15)10-13-2-9-21-11-13/h2,5,8-9,11H,3-4,6-7,10H2,1H3,(H,19,20)
• InChIKey: SAEUGNNNTWZXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methylimidazol-1-yl)-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-methyl-1H-imidazol-1-yl)-1-(3-thienylmethyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8727312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1181529
• LogD (pH = 7.4): -1.1485626
• Log P: -1.107667
• Molar Refractivity: 81.6441 cm^3
• Polarizability: 31.376846 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -4.59
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4