(3S)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 831209
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1C[C@@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@H]1CCCN(C1)C(=O)c1cccn1C1CC1
• InChI: InChI=1S/C14H18N2O3/c17-13(12-4-2-8-16(12)11-5-6-11)15-7-1-3-10(9-15)14(18)19/h2,4,8,10-11H,1,3,5-7,9H2,(H,18,19)/t10-/m0/s1
• InChIKey: JFWRSQFJLICDHJ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S)-1-(1-cyclopropylpyrrole-2-carbonyl)piperidine-3-carboxylic acid
• Synonyms: (3S)-1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3033376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.03204002
• LogD (pH = 7.4): -1.7711805
• Log P: 1.1893822
• Molar Refractivity: 69.9019 cm^3
• Polarizability: 26.470896 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.65
• LOG S: -1.87
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 3