3-(cyclopropylmethyl)-1-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid

• ChemBase ID: 765749
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: C1(C(=O)O)(CN(Cc2ncccn2)CCC1)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)Cc1ncccn1)CC1CC1
• InChI: InChI=1S/C15H21N3O2/c19-14(20)15(9-12-3-4-12)5-1-8-18(11-15)10-13-16-6-2-7-17-13/h2,6-7,12H,1,3-5,8-11H2,(H,19,20)
• InChIKey: VMGCHOVDPRLQEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-(2-pyrimidinylmethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1148129
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9374798
• LogD (pH = 7.4): -1.1860249
• Log P: -0.93709564
• Molar Refractivity: 75.453 cm^3
• Polarizability: 29.383995 Å^3
• Polar Surface Area: 66.32 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: 1.84
• LOG S: -4.85
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5