1-(1H-1,2,3-benzotriazole-5-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase ID: 659138
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1ccc2c(c1)nn[nH]2)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-25-9-3-7-17(16(23)24)6-2-8-21(11-17)15(22)12-4-5-13-14(10-12)19-20-18-13/h4-5,10H,2-3,6-9,11H2,1H3,(H,23,24)(H,18,19,20)
• InChIKey: UUUGLRMZPHZGIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazole-5-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1H-1,2,3-benzotriazole-5-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• Synonyms: 1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.022475
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.008865816
• LogD (pH = 7.4): -1.727418
• Log P: 1.4798923
• Molar Refractivity: 91.5407 cm^3
• Polarizability: 35.534023 Å^3
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.44
• LOG S: -2.1
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 6