1-(3-cyano-6-methylpyridin-2-yl)-3-(cyclopropylmethyl)piperidine-3-carboxylic acid

• ChemBase ID: 501109
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: C1(CN(c2c(C#N)ccc(n2)C)CCC1)(C(=O)O)CC1CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC(C1)(CC1CC1)C(=O)O)C
• InChI: InChI=1S/C17H21N3O2/c1-12-3-6-14(10-18)15(19-12)20-8-2-7-17(11-20,16(21)22)9-13-4-5-13/h3,6,13H,2,4-5,7-9,11H2,1H3,(H,21,22)
• InChIKey: MPBMREFYHUAPHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyano-6-methylpyridin-2-yl)-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-cyano-6-methylpyridin-2-yl)-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
• Synonyms: 1-(3-cyano-6-methyl-2-pyridinyl)-3-(cyclopropylmethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8786604
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47775012
• LogD (pH = 7.4): -0.5313683
• Log P: 2.005394
• Molar Refractivity: 83.6336 cm^3
• Polarizability: 31.649813 Å^3
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -3.59
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 4