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

• ChemBase编号: 585725
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-{[(2R,5S)-5-(1-benzofuran-5-ylmethyl)oxolan-2-yl]methyl}-N,1-dimethylpiperidin-4-amine
• IUPAC传统名: N-{[(2R,5S)-5-(1-benzofuran-5-ylmethyl)oxolan-2-yl]methyl}-N,1-dimethylpiperidin-4-amine
• 别名: N-{[(2R*,5S*)-5-(1-benzofuran-5-ylmethyl)tetrahydrofuran-2-yl]methyl}-N,1-dimethylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1829305
• LogD (pH = 7.4): 0.2706486
• Log P: 2.8675895
• 摩尔折射率: 101.5728 cm^3
• 极化性: 40.887913 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.38
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 5