1-(4-acetylpiperazin-1-yl)-3-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase ID: 736938
• Molecular Formular: C15H27N3O2
• Molecular Mass: 281.39378
• Monoisotopic Mass: 281.21032712
• SMILES: N1(C(=O)CCN2CC(CCC2)C)CCN(C(=O)C)CC1
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C15H27N3O2/c1-13-4-3-6-16(12-13)7-5-15(20)18-10-8-17(9-11-18)14(2)19/h13H,3-12H2,1-2H3
• InChIKey: WUEAYOSHDCKICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylpiperazin-1-yl)-3-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(4-acetylpiperazin-1-yl)-3-(3-methylpiperidin-1-yl)propan-1-one
• Synonyms: 1-acetyl-4-[3-(3-methyl-1-piperidinyl)propanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.574912
• LogD (pH = 7.4): -2.3756845
• Log P: -0.1650721
• Molar Refractivity: 79.3226 cm^3
• Polarizability: 30.849308 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.18
• LOG S: 0.61
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3