2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide

• ChemBase ID: 748559
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C16H21N5O3/c22-14(11-21-15(23)8-18-16(21)24)19-13-5-3-7-20(10-13)9-12-4-1-2-6-17-12/h1-2,4,6,13H,3,5,7-11H2,(H,18,24)(H,19,22)
• InChIKey: PVHIMWMNIQEPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• Synonyms: 2-(2,5-dioxo-1-imidazolidinyl)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.128984
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5300736
• LogD (pH = 7.4): -1.3470466
• Log P: -1.259346
• Molar Refractivity: 85.9101 cm^3
• Polarizability: 33.43964 Å^3
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.78
• LOG S: -0.11
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 5