1-[(3-methyl-1,2-benzoxazol-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 776413
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: C1(n2nccc2)(C(=O)O)CCN(CC1)Cc1cc2c(noc2cc1)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccc2c(c1)c(C)no2)n1cccn1
• InChI: InChI=1S/C18H20N4O3/c1-13-15-11-14(3-4-16(15)25-20-13)12-21-9-5-18(6-10-21,17(23)24)22-8-2-7-19-22/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H,23,24)
• InChIKey: ZMNOISUFKJWAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methyl-1,2-benzoxazol-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(3-methyl-1,2-benzoxazol-5-yl)methyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(3-methyl-1,2-benzisoxazol-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2644777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3583645
• LogD (pH = 7.4): -1.3779861
• Log P: -1.3575422
• Molar Refractivity: 103.5107 cm^3
• Polarizability: 36.195244 Å^3
• Polar Surface Area: 84.39 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: 1.78
• LOG S: -5.27
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 4