3-(cyclopropylmethyl)-1-[(2-ethylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 541861
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C1(C(=O)O)(CN(Cc2nc(ncc2)CC)CCC1)CC1CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C17H25N3O2/c1-2-15-18-8-6-14(19-15)11-20-9-3-7-17(12-20,16(21)22)10-13-4-5-13/h6,8,13H,2-5,7,9-12H2,1H3,(H,21,22)
• InChIKey: ZFPDNIRTVMOASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-[(2-ethylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-[(2-ethylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-[(2-ethyl-4-pyrimidinyl)methyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1182325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1540393
• LogD (pH = 7.4): -0.2000923
• Log P: -0.15446764
• Molar Refractivity: 84.6714 cm^3
• Polarizability: 32.98344 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -4.8
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6