1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 539021
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: C1(n2cncc2)(C(=O)O)CCN(Cc2cc3c(nsn3)cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccc2c(c1)nsn2)n1cncc1
• InChI: InChI=1S/C16H17N5O2S/c22-15(23)16(21-8-5-17-11-21)3-6-20(7-4-16)10-12-1-2-13-14(9-12)19-24-18-13/h1-2,5,8-9,11H,3-4,6-7,10H2,(H,22,23)
• InChIKey: XQBBPPMQCAUOIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2867527
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2358634
• LogD (pH = 7.4): -0.5751943
• Log P: -0.59148645
• Molar Refractivity: 90.58 cm^3
• Polarizability: 35.41456 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.29
• LOG S: -4.88
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4