3-(cyclopropylmethyl)-1-[2-(pyridin-3-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase ID: 528940
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2cnccc2)CCC1)CC1CC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C17H22N2O3/c20-15(9-14-3-1-7-18-11-14)19-8-2-6-17(12-19,16(21)22)10-13-4-5-13/h1,3,7,11,13H,2,4-6,8-10,12H2,(H,21,22)
• InChIKey: GXHMXGSGJWUGCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-[2-(pyridin-3-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-[2-(pyridin-3-yl)acetyl]piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-(3-pyridinylacetyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0366297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16992807
• LogD (pH = 7.4): -1.477649
• Log P: 0.6815089
• Molar Refractivity: 81.5016 cm^3
• Polarizability: 31.8067 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -1.32
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5