{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 734674
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: N(C(C1CCN(Cc2cc3c(OCO3)cc2)CC1)Cc1ccccc1)(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1ccc2c(c1)OCO2)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C30H37N3O3/c1-34-17-16-33(22-26-8-5-13-31-20-26)28(18-24-6-3-2-4-7-24)27-11-14-32(15-12-27)21-25-9-10-29-30(19-25)36-23-35-29/h2-10,13,19-20,27-28H,11-12,14-18,21-23H2,1H3
• InChIKey: JJFPLMQKZTYZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidinyl]-N-(2-methoxyethyl)-2-phenyl-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6820627
• LogD (pH = 7.4): 1.2827233
• Log P: 4.5580096
• 摩尔折射率: 143.1737 cm^3
• 极化性: 56.130993 Å^3

Provided by Chembridge

• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 6
• 质子供体: 0
• Log P: 4.49
• LOG S: -2.41