3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-4-(3-methylbutyl)piperazin-2-one

• ChemBase ID: 683721
• Molecular Formular: C18H33N3O3
• Molecular Mass: 339.47292
• Monoisotopic Mass: 339.25219193
• SMILES: C(C(=O)N1CCC(CC1)COC)C1C(=O)NCCN1CCC(C)C
• Canonical SMILES: COCC1CCN(CC1)C(=O)CC1N(CCNC1=O)CCC(C)C
• InChI: InChI=1S/C18H33N3O3/c1-14(2)4-8-20-11-7-19-18(23)16(20)12-17(22)21-9-5-15(6-10-21)13-24-3/h14-16H,4-13H2,1-3H3,(H,19,23)
• InChIKey: CUSPSSJHCHHSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-4-(3-methylbutyl)piperazin-2-one
• IUPAC Traditional name: 3-{2-[4-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-4-(3-methylbutyl)piperazin-2-one
• Synonyms: 3-{2-[4-(methoxymethyl)-1-piperidinyl]-2-oxoethyl}-4-(3-methylbutyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.398036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3716981
• LogD (pH = 7.4): 0.21744937
• Log P: 0.5134281
• Molar Refractivity: 94.6832 cm^3
• Polarizability: 37.071556 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -1.11
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5