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

• ChemBase ID: 453801
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(C[C@@H]2O[C@H](Cc3cc4c(OCO4)cc3)CC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H26N2O3/c1-19-6-8-20(9-7-19)12-16-4-3-15(23-16)10-14-2-5-17-18(11-14)22-13-21-17/h2,5,11,15-16H,3-4,6-10,12-13H2,1H3/t15-,16+/m0/s1
• InChIKey: YFNYQQMUVBRGKZ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6281002
• LogD (pH = 7.4): 1.1391021
• Log P: 2.1520128
• Molar Refractivity: 89.0976 cm^3
• Polarizability: 35.256874 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.29
• LOG S: -1.62
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 4