dimethyl({2-[6-(piperidin-1-yl)pyrimidin-4-yl]phenyl}methyl)amine

• ChemBase编号: 559654
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(cc(c2c(CN(C)C)cccc2)ncn1)N1CCCCC1
• Canonical SMILES: CN(Cc1ccccc1c1ncnc(c1)N1CCCCC1)C
• InChI: InChI=1S/C18H24N4/c1-21(2)13-15-8-4-5-9-16(15)17-12-18(20-14-19-17)22-10-6-3-7-11-22/h4-5,8-9,12,14H,3,6-7,10-11,13H2,1-2H3
• InChIKey: ZXRWWYCYBKDQDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[6-(piperidin-1-yl)pyrimidin-4-yl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({2-[6-(piperidin-1-yl)pyrimidin-4-yl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-[2-(6-piperidin-1-ylpyrimidin-4-yl)phenyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24824643
• LogD (pH = 7.4): 1.6889156
• Log P: 3.5770755
• 摩尔折射率: 92.9133 cm^3
• 极化性: 36.217957 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.83
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4