2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide

• ChemBase ID: 511887
• Molecular Formular: C17H30N4O2
• Molecular Mass: 322.4457
• Monoisotopic Mass: 322.23687622
• SMILES: C(=O)(C1CN(C2CCN(CC(=O)N)CC2)CCC1)N1CCCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H30N4O2/c18-16(22)13-19-10-5-15(6-11-19)21-9-3-4-14(12-21)17(23)20-7-1-2-8-20/h14-15H,1-13H2,(H2,18,22)
• InChIKey: GJIYSCZPHZPMAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide
• IUPAC Traditional name: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide
• Synonyms: 2-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.290274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.688025
• LogD (pH = 7.4): -3.4858947
• Log P: -0.8367586
• Molar Refractivity: 90.7305 cm^3
• Polarizability: 35.331074 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.09
• LOG S: -2.94
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 4