2-(1-propylpiperidin-4-yl)-N-[2-(1H-pyrrol-1-yl)ethyl]acetamide

• ChemBase ID: 835695
• Molecular Formular: C16H27N3O
• Molecular Mass: 277.40508
• Monoisotopic Mass: 277.2154125
• SMILES: n1(cccc1)CCNC(=O)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCCn1cccc1
• InChI: InChI=1S/C16H27N3O/c1-2-8-18-11-5-15(6-12-18)14-16(20)17-7-13-19-9-3-4-10-19/h3-4,9-10,15H,2,5-8,11-14H2,1H3,(H,17,20)
• InChIKey: QAJYSXGHCHFAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-propylpiperidin-4-yl)-N-[2-(1H-pyrrol-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1-propylpiperidin-4-yl)-N-[2-(pyrrol-1-yl)ethyl]acetamide
• Synonyms: 2-(1-propyl-4-piperidinyl)-N-[2-(1H-pyrrol-1-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.266268
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4873028
• LogD (pH = 7.4): -0.08920937
• Log P: 1.8532264
• Molar Refractivity: 82.6811 cm^3
• Polarizability: 32.143044 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.03
• LOG S: -2.96
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 7