1-(4-{[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)amino}piperidin-1-yl)ethan-1-one

• ChemBase ID: 675905
• Molecular Formular: C16H31N3O2
• Molecular Mass: 297.43624
• Monoisotopic Mass: 297.24162725
• SMILES: N1(C(=O)C)CCC(N(CC2OCCC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN(C1CCN(CC1)C(=O)C)CC1CCCO1)C
• InChI: InChI=1S/C16H31N3O2/c1-14(20)18-8-6-15(7-9-18)19(11-10-17(2)3)13-16-5-4-12-21-16/h15-16H,4-13H2,1-3H3
• InChIKey: YNASXABFAISIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)amino}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)amino}piperidin-1-yl)ethanone
• Synonyms: N-(1-acetylpiperidin-4-yl)-N',N'-dimethyl-N-(tetrahydrofuran-2-ylmethyl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.8629208
• LogD (pH = 7.4): -2.280301
• Log P: -0.11889652
• Molar Refractivity: 85.9842 cm^3
• Polarizability: 33.694153 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.002
• LOG S: -2.68
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6