[(5-ethylfuran-2-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 455490
• 分子式: C22H31FN2O
• 平均质量: 358.4927432
• 单一同位素质量: 358.24204184
• SMILES: c1(oc(cc1)CC)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: CCc1ccc(o1)CN(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C22H31FN2O/c1-3-21-7-8-22(26-21)17-24(2)16-19-10-13-25(14-11-19)12-9-18-5-4-6-20(23)15-18/h4-8,15,19H,3,9-14,16-17H2,1-2H3
• InChIKey: YWYXBTWWLNQTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylfuran-2-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(5-ethylfuran-2-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: 1-(5-ethyl-2-furyl)-N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.7608141
• LogD (pH = 7.4): 1.4409378
• Log P: 4.340216
• 摩尔折射率: 106.5184 cm^3
• 极化性: 40.703667 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.93
• LOG S: -3.77
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 7