1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 847873
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCOC)cn(cc1)C(C)(C)C
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1ccn(c1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H28N2O4/c1-17(2,3)20-10-6-14(12-20)15(21)19-9-5-7-18(13-19,16(22)23)8-11-24-4/h6,10,12H,5,7-9,11,13H2,1-4H3,(H,22,23)
• InChIKey: DVNAVYDEQDRIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0141044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5688581
• LogD (pH = 7.4): -1.0861194
• Log P: 2.064807
• Molar Refractivity: 92.4007 cm^3
• Polarizability: 35.241688 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -2.39
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 6