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

• ChemBase ID: 677401
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2nc3c(s2)CCCC3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1nc2c(s1)CCCC2)n1cccn1
• InChI: InChI=1S/C17H22N4O2S/c22-16(23)17(21-9-3-8-18-21)6-10-20(11-7-17)12-15-19-13-4-1-2-5-14(13)24-15/h3,8-9H,1-2,4-7,10-12H2,(H,22,23)
• InChIKey: SBMQBSDKBSRFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3762608
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6738704
• LogD (pH = 7.4): -0.78472716
• Log P: -0.6757667
• Molar Refractivity: 102.6814 cm^3
• Polarizability: 35.22736 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: 3.18
• LOG S: -6.51
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4