4-(1H-imidazol-1-yl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase ID: 699339
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1c(sc2c1CCCC2)CN1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1nc2c(s1)CCCC2)n1cncc1
• InChI: InChI=1S/C17H22N4O2S/c22-16(23)17(21-10-7-18-12-21)5-8-20(9-6-17)11-15-19-13-3-1-2-4-14(13)24-15/h7,10,12H,1-6,8-9,11H2,(H,22,23)
• InChIKey: NDVWNCZANMMHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3363087
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9995975
• LogD (pH = 7.4): -0.33265978
• Log P: -0.31808022
• Molar Refractivity: 91.6295 cm^3
• Polarizability: 35.232704 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.81
• LOG S: -6.2
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4