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

• ChemBase编号: 463046
• 分子式: C25H41N3O2
• 平均质量: 415.61194
• 单一同位素质量: 415.31987757
• SMILES: N1(C2CCN(CC2)C)CCC(CN(CC(Cc2cc3c(OCO3)cc2)C)CC)CC1
• Canonical SMILES: CCN(CC1CCN(CC1)C1CCN(CC1)C)CC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H41N3O2/c1-4-27(17-20(2)15-22-5-6-24-25(16-22)30-19-29-24)18-21-7-13-28(14-8-21)23-9-11-26(3)12-10-23/h5-6,16,20-21,23H,4,7-15,17-19H2,1-3H3
• InChIKey: UWEPOVFTSBYRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2H-1,3-benzodioxol-5-ylmethyl)propyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [2-(2H-1,3-benzodioxol-5-ylmethyl)propyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: 3-(1,3-benzodioxol-5-yl)-N-ethyl-2-methyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.111186
• LogD (pH = 7.4): -2.6704535
• Log P: 3.5070996
• 摩尔折射率: 124.664 cm^3
• 极化性: 49.002556 Å^3
• 极化表面积: 28.18 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: 3.29
• LOG S: -1.3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7