1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-phenylpiperidin-4-ol

• ChemBase编号: 838498
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(N2CCC(CC2)(c2ccccc2)O)ncc(c1N(C)C)C
• Canonical SMILES: CN(c1nc(ncc1C)N1CCC(CC1)(O)c1ccccc1)C
• InChI: InChI=1S/C18H24N4O/c1-14-13-19-17(20-16(14)21(2)3)22-11-9-18(23,10-12-22)15-7-5-4-6-8-15/h4-8,13,23H,9-12H2,1-3H3
• InChIKey: WYORLWUGIIXTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-phenylpiperidin-4-ol
• IUPAC传统名: 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-phenylpiperidin-4-ol
• 别名: 1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-phenylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.99744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9424051
• LogD (pH = 7.4): 2.9323742
• Log P: 3.0187895
• 摩尔折射率: 95.1067 cm^3
• 极化性: 34.94736 Å^3
• 极化表面积: 52.49 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: 2.96
• LOG S: -4.01
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3