1-(4-{[2-(2,5-dimethylphenoxy)ethyl]amino}piperidin-1-yl)-2-methylpropan-1-one

• ChemBase ID: 515248
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: N1(C(=O)C(C)C)CCC(CC1)NCCOc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCCNC1CCN(CC1)C(=O)C(C)C)C
• InChI: InChI=1S/C19H30N2O2/c1-14(2)19(22)21-10-7-17(8-11-21)20-9-12-23-18-13-15(3)5-6-16(18)4/h5-6,13-14,17,20H,7-12H2,1-4H3
• InChIKey: KTGLAKDPTWKXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(2,5-dimethylphenoxy)ethyl]amino}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-(4-{[2-(2,5-dimethylphenoxy)ethyl]amino}piperidin-1-yl)-2-methylpropan-1-one
• Synonyms: N-[2-(2,5-dimethylphenoxy)ethyl]-1-isobutyrylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.214091
• LogD (pH = 7.4): 0.78196037
• Log P: 2.9752364
• Molar Refractivity: 94.2517 cm^3
• Polarizability: 36.801575 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.28
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6