2-{4-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,6-tetrahydropyridin-1-yl}-N-cyclopropylacetamide

• ChemBase ID: 671902
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: N1(C(=O)C)CCN(CC2=CCN(CC(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(=CC1)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H28N4O2/c1-14(22)21-10-8-20(9-11-21)12-15-4-6-19(7-5-15)13-17(23)18-16-2-3-16/h4,16H,2-3,5-13H2,1H3,(H,18,23)
• InChIKey: VDKLMAUESLQLPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,6-tetrahydropyridin-1-yl}-N-cyclopropylacetamide
• IUPAC Traditional name: 2-{4-[(4-acetylpiperazin-1-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl}-N-cyclopropylacetamide
• Synonyms: 2-[4-[(4-acetylpiperazin-1-yl)methyl]-3,6-dihydropyridin-1(2H)-yl]-N-cyclopropylacetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.549129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.184164
• LogD (pH = 7.4): -1.4761751
• Log P: -1.0598468
• Molar Refractivity: 91.2122 cm^3
• Polarizability: 35.087555 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.47
• LOG S: -2.45
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5