4-(4-methoxy-4-phenylpiperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 425696
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c(N2CCC(CC2)(c2ccccc2)OC)cc(nc1N)C
• Canonical SMILES: COC1(CCN(CC1)c1cc(C)nc(n1)N)c1ccccc1
• InChI: InChI=1S/C17H22N4O/c1-13-12-15(20-16(18)19-13)21-10-8-17(22-2,9-11-21)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H2,18,19,20)
• InChIKey: FPQZTLOEEUTYJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxy-4-phenylpiperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-methoxy-4-phenylpiperidin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-(4-methoxy-4-phenylpiperidin-1-yl)-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50059277
• LogD (pH = 7.4): 1.6361299
• Log P: 2.342895
• 摩尔折射率: 89.68 cm^3
• 极化性: 33.177677 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.77
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3