N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-3-amine

• ChemBase编号: 820320
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(nc(c1)C)CCC)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CCCc1nc(C)cc(n1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H28N4O2/c1-3-5-20-22-15(2)12-21(24-20)25-9-4-6-17(14-25)23-16-7-8-18-19(13-16)27-11-10-26-18/h7-8,12-13,17,23H,3-6,9-11,14H2,1-2H3
• InChIKey: BHCUFJUTAOIRKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-methyl-2-propyl-4-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4322536
• LogD (pH = 7.4): 3.77668
• Log P: 3.874869
• 摩尔折射率: 108.3596 cm^3
• 极化性: 40.406403 Å^3
• 极化表面积: 59.51 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.39
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5