1-(propan-2-yl)-N-[2-(1H-pyrrol-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 697806
• Molecular Formular: C15H25N3O
• Molecular Mass: 263.3785
• Monoisotopic Mass: 263.19976244
• SMILES: N1(CCC(C(=O)NCCn2cccc2)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NCCn1cccc1)C
• InChI: InChI=1S/C15H25N3O/c1-13(2)18-10-5-14(6-11-18)15(19)16-7-12-17-8-3-4-9-17/h3-4,8-9,13-14H,5-7,10-12H2,1-2H3,(H,16,19)
• InChIKey: LEQRYYJWJBXYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-N-[2-(1H-pyrrol-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[2-(pyrrol-1-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-isopropyl-N-[2-(1H-pyrrol-1-yl)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.186794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8156856
• LogD (pH = 7.4): -0.49923384
• Log P: 1.5586776
• Molar Refractivity: 78.0008 cm^3
• Polarizability: 30.299599 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.57
• LOG S: -2.46
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5