N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,5-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 394464
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: c1(n(c(cc1)C)C)C(=O)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1ccc(n1C)C
• InChI: InChI=1S/C15H25N3O2/c1-12-5-6-14(17(12)2)15(20)16-7-9-18-8-3-4-13(10-18)11-19/h5-6,13,19H,3-4,7-11H2,1-2H3,(H,16,20)
• InChIKey: ZJIBQDLDDOMKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,5-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,5-dimethylpyrrole-2-carboxamide
• Synonyms: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,5-dimethyl-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3250065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2620897
• LogD (pH = 7.4): -0.48949456
• Log P: 0.30954638
• Molar Refractivity: 81.1784 cm^3
• Polarizability: 30.551033 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.73
• LOG S: -1.86
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 5