N-{[(2R,5S)-5-(1-benzofuran-5-ylmethyl)oxolan-2-yl]methyl}-N,1-dimethylpiperidin-4-amine

• ChemBase ID: 585725
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N(C1CCN(CC1)C)(C[C@@H]1O[C@H](Cc2cc3c(occ3)cc2)CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)cco2)C
• InChI: InChI=1S/C21H30N2O2/c1-22-10-7-18(8-11-22)23(2)15-20-5-4-19(25-20)14-16-3-6-21-17(13-16)9-12-24-21/h3,6,9,12-13,18-20H,4-5,7-8,10-11,14-15H2,1-2H3/t19-,20+/m0/s1
• InChIKey: LRXGETKDHUKSIK-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2R,5S)-5-(1-benzofuran-5-ylmethyl)oxolan-2-yl]methyl}-N,1-dimethylpiperidin-4-amine
• IUPAC Traditional name: N-{[(2R,5S)-5-(1-benzofuran-5-ylmethyl)oxolan-2-yl]methyl}-N,1-dimethylpiperidin-4-amine
• Synonyms: N-{[(2R*,5S*)-5-(1-benzofuran-5-ylmethyl)tetrahydrofuran-2-yl]methyl}-N,1-dimethylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1829305
• LogD (pH = 7.4): 0.2706486
• Log P: 2.8675895
• Molar Refractivity: 101.5728 cm^3
• Polarizability: 40.887913 Å^3
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.15
• LOG S: -3.38
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 5