N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 722884
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(nc(ncc1CCC)C)N1CCC(N(CC2OCCOC2)C)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)N(CC1OCCOC1)C)C
• InChI: InChI=1S/C19H32N4O2/c1-4-5-16-12-20-15(2)21-19(16)23-8-6-17(7-9-23)22(3)13-18-14-24-10-11-25-18/h12,17-18H,4-11,13-14H2,1-3H3
• InChIKey: FUOHTDAZTNLKHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5975198
• LogD (pH = 7.4): 0.60168356
• Log P: 2.4070036
• 摩尔折射率: 101.5713 cm^3
• 极化性: 38.599014 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.32
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6