1-(4-carboxy-3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 469735
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: c1(c(c(c([nH]1)C)C(=O)O)C)C(=O)N1CC(C(=O)O)(CC=C(C)C)CCC1
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1[nH]c(c(c1C)C(=O)O)C)C(=O)O)C
• InChI: InChI=1S/C19H26N2O5/c1-11(2)6-8-19(18(25)26)7-5-9-21(10-19)16(22)15-12(3)14(17(23)24)13(4)20-15/h6,20H,5,7-10H2,1-4H3,(H,23,24)(H,25,26)
• InChIKey: ZSMWLNBPLMKKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-carboxy-3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-carboxy-3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 1-[(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1102135
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.83956414
• LogD (pH = 7.4): -3.7112725
• Log P: 2.6418672
• Molar Refractivity: 98.9437 cm^3
• Polarizability: 36.6071 Å^3
• Polar Surface Area: 110.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.85
• LOG S: -3.42
• Polar Surface Area: 110.7 Å^2
• Rotatable Bonds: 5