({6-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-yl}methyl)dimethylamine

• ChemBase编号: 663623
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(nc(nc(c1)CN(C)C)C)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: CN(Cc1cc(nc(n1)C)N1CCCC(C1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C20H27FN4O/c1-15-22-18(13-24(2)3)11-20(23-15)25-10-4-5-16(12-25)14-26-19-8-6-17(21)7-9-19/h6-9,11,16H,4-5,10,12-14H2,1-3H3
• InChIKey: QQVQZTAMEVYIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({6-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-yl}methyl)dimethylamine
• IUPAC传统名: ({6-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-yl}methyl)dimethylamine
• 别名: 1-(6-{3-[(4-fluorophenoxy)methyl]piperidin-1-yl}-2-methylpyrimidin-4-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1503239
• LogD (pH = 7.4): 3.5610564
• Log P: 3.7271051
• 摩尔折射率: 103.0291 cm^3
• 极化性: 38.732758 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.02
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6