[(5-ethylfuran-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 506767
• 分子式: C21H36N2O3
• 平均质量: 364.52214
• 单一同位素质量: 364.27259302
• SMILES: c1(oc(cc1)CC)CN(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(o1)CC)CC1CCCO1
• InChI: InChI=1S/C21H36N2O3/c1-3-19-6-7-21(26-19)17-23(16-20-5-4-13-25-20)15-18-8-10-22(11-9-18)12-14-24-2/h6-7,18,20H,3-5,8-17H2,1-2H3
• InChIKey: XIMZKQHTNMRNBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylfuran-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(5-ethylfuran-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-(5-ethyl-2-furyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.592927
• LogD (pH = 7.4): -0.42005596
• Log P: 2.5559933
• 摩尔折射率: 106.2326 cm^3
• 极化性: 41.39845 Å^3
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -1.17
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 8