N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 582750
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(N2CCC(NCC3Oc4c(OC3)cccc4)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-2-5-16-12-22-15-24-21(16)25-10-8-17(9-11-25)23-13-18-14-26-19-6-3-4-7-20(19)27-18/h3-4,6-7,12,15,17-18,23H,2,5,8-11,13-14H2,1H3
• InChIKey: CXRIDRVFBNCNSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 摩尔折射率: 106.5806 cm^3
• 极化性: 40.871056 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.106593825
• LogD (pH = 7.4): 1.26321
• Log P: 3.1731741

Provided by Chembridge

• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.41