2-[(1-methylpiperidin-4-yl)oxy]-N-(oxolan-3-ylmethyl)aniline

• ChemBase ID: 772932
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(CCC(Oc2c(NCC3COCC3)cccc2)CC1)C
• Canonical SMILES: CN1CCC(CC1)Oc1ccccc1NCC1COCC1
• InChI: InChI=1S/C17H26N2O2/c1-19-9-6-15(7-10-19)21-17-5-3-2-4-16(17)18-12-14-8-11-20-13-14/h2-5,14-15,18H,6-13H2,1H3
• InChIKey: XWBXMICAXIHWJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methylpiperidin-4-yl)oxy]-N-(oxolan-3-ylmethyl)aniline
• IUPAC Traditional name: 2-[(1-methylpiperidin-4-yl)oxy]-N-(oxolan-3-ylmethyl)aniline
• Synonyms: 2-[(1-methyl-4-piperidinyl)oxy]-N-(tetrahydro-3-furanylmethyl)aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7911643
• LogD (pH = 7.4): 0.10791383
• Log P: 1.3339337
• Molar Refractivity: 86.7598 cm^3
• Polarizability: 33.16481 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -1.7
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5