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

• ChemBase编号: 434922
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(c2cc(cc(c2)CCC2NCCCC2)O)c(C(C)C)cncn1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ncncc1C(C)C
• InChI: InChI=1S/C20H27N3O/c1-14(2)19-12-21-13-23-20(19)16-9-15(10-18(24)11-16)6-7-17-5-3-4-8-22-17/h9-14,17,22,24H,3-8H2,1-2H3
• InChIKey: QYNJZMBTMCKEEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.57515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99963874
• LogD (pH = 7.4): 1.5773847
• Log P: 3.3852966
• 摩尔折射率: 98.0744 cm^3
• 极化性: 39.200264 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 2
• Log P: 3.39
• LOG S: -2.88
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5