2-[6-(4,4-diphenylpiperidin-1-yl)pyrimidin-4-yl]ethan-1-amine

• ChemBase编号: 673076
• 分子式: C23H26N4
• 平均质量: 358.47934
• 单一同位素质量: 358.21574685
• SMILES: c1(N2CCC(CC2)(c2ccccc2)c2ccccc2)cc(ncn1)CCN
• Canonical SMILES: NCCc1ncnc(c1)N1CCC(CC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N4/c24-14-11-21-17-22(26-18-25-21)27-15-12-23(13-16-27,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17-18H,11-16,24H2
• InChIKey: NOJHATFDNRVSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(4,4-diphenylpiperidin-1-yl)pyrimidin-4-yl]ethan-1-amine
• IUPAC传统名: 2-[6-(4,4-diphenylpiperidin-1-yl)pyrimidin-4-yl]ethanamine
• 别名: 2-[6-(4,4-diphenylpiperidin-1-yl)pyrimidin-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8866658
• LogD (pH = 7.4): 1.7938156
• Log P: 3.9015303
• 摩尔折射率: 121.9651 cm^3
• 极化性: 42.436966 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.66
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 5