5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 584476
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(ncc(CN2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)cn1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H28N4O2/c1-21(10-16-5-6-18-19(9-16)27-15-26-18)7-4-8-25(14-21)13-17-11-22-20(23-12-17)24(2)3/h5-6,9,11-12H,4,7-8,10,13-15H2,1-3H3
• InChIKey: AGZNSSQQHWRCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8827851
• LogD (pH = 7.4): 2.6559284
• Log P: 3.572908
• 摩尔折射率: 107.1142 cm^3
• 极化性: 40.86706 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.61
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5