{1-[1-(furan-3-ylmethyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 824180
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: N(C(C1CCN(Cc2cocc2)CC1)Cc1ccccc1)(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1cocc1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C27H35N3O2/c1-31-17-15-30(21-24-8-5-12-28-19-24)27(18-23-6-3-2-4-7-23)26-9-13-29(14-10-26)20-25-11-16-32-22-25/h2-8,11-12,16,19,22,26-27H,9-10,13-15,17-18,20-21H2,1H3
• InChIKey: ZNPUSBUSIANLLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(furan-3-ylmethyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {1-[1-(furan-3-ylmethyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(3-furylmethyl)-4-piperidinyl]-N-(2-methoxyethyl)-2-phenyl-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2353199
• LogD (pH = 7.4): 0.7153352
• Log P: 4.0750217
• 摩尔折射率: 129.9202 cm^3
• 极化性: 50.537357 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.1
• LOG S: -2.01
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 10