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

• ChemBase编号: 549385
• 分子式: C22H31FN2O
• 平均质量: 358.4927432
• 单一同位素质量: 358.24204184
• SMILES: c1(oc(c(c1)C)C)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: CN(Cc1oc(c(c1)C)C)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H31FN2O/c1-17-13-22(26-18(17)2)16-24(3)15-20-8-11-25(12-9-20)10-7-19-5-4-6-21(23)14-19/h4-6,13-14,20H,7-12,15-16H2,1-3H3
• InChIKey: ZQKFJKXZVZXSIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4,5-dimethylfuran-2-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(4,5-dimethylfuran-2-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: 1-(4,5-dimethyl-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): -1.7845752
• LogD (pH = 7.4): 1.4011462
• Log P: 4.3311152
• 摩尔折射率: 107.0356 cm^3
• 极化性: 40.625183 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.85
• LOG S: -3.87
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 7