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

• ChemBase编号: 708828
• 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)(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1cocc1)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C27H35N3O2/c1-31-18-16-30(21-26-9-5-6-13-28-26)27(19-23-7-3-2-4-8-23)25-10-14-29(15-11-25)20-24-12-17-32-22-24/h2-9,12-13,17,22,25,27H,10-11,14-16,18-21H2,1H3
• InChIKey: PKHOMZSRXVOTSE-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-2-ylmethyl)amine
• IUPAC传统名: {1-[1-(furan-3-ylmethyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[1-(3-furylmethyl)-4-piperidinyl]-N-(2-methoxyethyl)-2-phenyl-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8232782
• LogD (pH = 7.4): 1.5972081
• Log P: 4.1564937
• 摩尔折射率: 129.398 cm^3
• 极化性: 50.53822 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: -1.59
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 10