N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine

• ChemBase编号: 841591
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(nc(c1)CC)C)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H26N4O2/c1-3-15-12-20(22-14(2)21-15)24-8-4-5-17(13-24)23-16-6-7-18-19(11-16)26-10-9-25-18/h6-7,11-12,17,23H,3-5,8-10,13H2,1-2H3
• InChIKey: RGVDSXIHUNGHDA-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-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-2-methyl-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): 1.9738401
• LogD (pH = 7.4): 3.347938
• Log P: 3.45463
• 摩尔折射率: 103.7586 cm^3
• 极化性: 38.566242 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.83
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4