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

• ChemBase编号: 781091
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(nc(ccn1)C)c1cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1nccc(n1)C
• InChI: InChI=1S/C18H23N3O/c1-13-7-9-20-18(21-13)15-10-14(11-17(22)12-15)5-6-16-4-2-3-8-19-16/h7,9-12,16,19,22H,2-6,8H2,1H3
• InChIKey: OZVZLEIYMYIUAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.407923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.044717744
• LogD (pH = 7.4): 0.70468336
• Log P: 2.3945508
• 摩尔折射率: 99.122 cm^3
• 极化性: 34.81318 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: 3.65
• LOG S: -2.9
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4