1-{[(2R,5S)-5-(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl}-4-ethylpiperazine

• ChemBase ID: 652189
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C[C@@H]2O[C@H](Cc3cc4c(OCO4)cc3)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H28N2O3/c1-2-20-7-9-21(10-8-20)13-17-5-4-16(24-17)11-15-3-6-18-19(12-15)23-14-22-18/h3,6,12,16-17H,2,4-5,7-11,13-14H2,1H3/t16-,17+/m0/s1
• InChIKey: CMSJQSSIRWAPTD-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2R,5S)-5-(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl}-4-ethylpiperazine
• IUPAC Traditional name: 1-{[(2R,5S)-5-(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl}-4-ethylpiperazine
• Synonyms: 1-{[(2R*,5S*)-5-(1,3-benzodioxol-5-ylmethyl)tetrahydrofuran-2-yl]methyl}-4-ethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.35987148
• LogD (pH = 7.4): 1.3939428
• Log P: 2.5088208
• Molar Refractivity: 93.8462 cm^3
• Polarizability: 37.09803 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.83
• LOG S: -2.18
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 5