3-(cyclopropylmethyl)-1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase ID: 761617
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2c(onc2C)C)CCC1)CC1CC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H24N2O4/c1-11-14(12(2)23-18-11)8-15(20)19-7-3-6-17(10-19,16(21)22)9-13-4-5-13/h13H,3-10H2,1-2H3,(H,21,22)
• InChIKey: BTSSKLYAUSYXGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5412683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4407229
• LogD (pH = 7.4): -1.3315833
• Log P: 1.4443434
• Molar Refractivity: 84.8417 cm^3
• Polarizability: 32.270657 Å^3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -2.99
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 5