3-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 406063
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: n1c(nccc1CN1CCC(CCC(=O)N)CC1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)CCC(=O)N
• InChI: InChI=1S/C15H24N4O/c1-2-15-17-8-5-13(18-15)11-19-9-6-12(7-10-19)3-4-14(16)20/h5,8,12H,2-4,6-7,9-11H2,1H3,(H2,16,20)
• InChIKey: VMBPJWDZTNJVHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: 3-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: 3-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.234364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8568884
• LogD (pH = 7.4): 0.7983254
• Log P: 1.1726202
• Molar Refractivity: 79.3743 cm^3
• Polarizability: 30.721434 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.48
• LOG S: -2.12
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 6