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

• ChemBase编号: 477985
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: N(C(C1CCN(Cc2cc3c(OCO3)cc2)CC1)Cc1ccccc1)(Cc1cnccc1)C
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1ccc2c(c1)OCO2)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C28H33N3O2/c1-30(19-24-8-5-13-29-18-24)26(16-22-6-3-2-4-7-22)25-11-14-31(15-12-25)20-23-9-10-27-28(17-23)33-21-32-27/h2-10,13,17-18,25-26H,11-12,14-16,19-21H2,1H3
• InChIKey: AUYCLXZSPZHTRD-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}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidinyl]-N-methyl-2-phenyl-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6682259
• LogD (pH = 7.4): 1.1374403
• Log P: 4.604985
• 摩尔折射率: 132.1302 cm^3
• 极化性: 51.77042 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: -2.5
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8