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

• ChemBase编号: 477697
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1(oc(cc1)CC)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(o1)CC)Cc1ccncc1
• InChI: InChI=1S/C22H33N3O2/c1-3-21-4-5-22(27-21)18-25(16-19-6-10-23-11-7-19)17-20-8-12-24(13-9-20)14-15-26-2/h4-7,10-11,20H,3,8-9,12-18H2,1-2H3
• InChIKey: HBZKIXSQRQRDPZ-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})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-ethylfuran-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(5-ethyl-2-furyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2357817
• LogD (pH = 7.4): 0.03321705
• Log P: 2.644205
• 摩尔折射率: 110.4336 cm^3
• 极化性: 42.76694 Å^3
• 极化表面积: 41.74 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: 3.04
• LOG S: -1.33
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 8