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

• ChemBase编号: 580318
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: c1(c2OCOc2ccc1)CN1CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1cccc2c1OCO2)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C28H33N3O2/c1-30(19-23-10-14-29-15-11-23)26(18-22-6-3-2-4-7-22)24-12-16-31(17-13-24)20-25-8-5-9-27-28(25)33-21-32-27/h2-11,14-15,24,26H,12-13,16-21H2,1H3
• InChIKey: ONLJLXQZTLVKPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.582309
• LogD (pH = 7.4): 1.1429381
• Log P: 4.604985
• 摩尔折射率: 132.1302 cm^3
• 极化性: 51.770405 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.38
• LOG S: -3.02
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8