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

• ChemBase编号: 600402
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: c1(oc(cc1)CC)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: CCc1ccc(o1)CN(CC1CCCN(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C23H34N2O2/c1-4-21-11-12-23(27-21)18-24(2)16-20-6-5-14-25(17-20)15-13-19-7-9-22(26-3)10-8-19/h7-12,20H,4-6,13-18H2,1-3H3
• InChIKey: DNTCRFQTTGFQLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1804979
• LogD (pH = 7.4): 1.4774818
• Log P: 4.0813994
• 摩尔折射率: 112.6664 cm^3
• 极化性: 43.58861 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -3.17
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 7