1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 656366
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2cc3c(non3)cc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1ccc2c(c1)non2)C(=O)O
• InChI: InChI=1S/C17H19N5O3/c1-12-9-18-22(10-12)17(16(23)24)4-6-21(7-5-17)11-13-2-3-14-15(8-13)20-25-19-14/h2-3,8-10H,4-7,11H2,1H3,(H,23,24)
• InChIKey: NKFSDODNOOTFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3686965
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0098336
• LogD (pH = 7.4): -1.0285872
• Log P: -1.0086179
• Molar Refractivity: 102.2675 cm^3
• Polarizability: 35.353542 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.84
• LOG S: -5.33
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4