3-(2-methylpyrimidin-4-yl)-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 356929
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c(c2cc(cc(c2)CCC2NCCCC2)O)ccnc1C
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C18H23N3O/c1-13-19-9-7-18(21-13)15-10-14(11-17(22)12-15)5-6-16-4-2-3-8-20-16/h7,9-12,16,20,22H,2-6,8H2,1H3
• InChIKey: OYJBKJSVHQEPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpyrimidin-4-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-(2-methylpyrimidin-4-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-(2-methylpyrimidin-4-yl)-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.577605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.042092677
• LogD (pH = 7.4): 0.6766521
• Log P: 2.50375
• 摩尔折射率: 88.508 cm^3
• 极化性: 35.50847 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -1.78
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4