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

• ChemBase编号: 414193
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(nc(c1)CCC)C)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H28N4O2/c1-3-5-16-13-21(23-15(2)22-16)25-9-4-6-18(14-25)24-17-7-8-19-20(12-17)27-11-10-26-19/h7-8,12-13,18,24H,3-6,9-11,14H2,1-2H3
• InChIKey: VYXYWTIYMAVEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-6-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): 2.426981
• LogD (pH = 7.4): 3.775491
• Log P: 3.874869
• 摩尔折射率: 108.3596 cm^3
• 极化性: 40.4063 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