4-{2-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase编号: 528223
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C20H25N3O2/c1-14-19(13-21-15(2)22-14)20(25)23-12-4-3-5-17(23)9-6-16-7-10-18(24)11-8-16/h7-8,10-11,13,17,24H,3-6,9,12H2,1-2H3
• InChIKey: VSXUOPIVLPSUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-2-yl]ethyl}phenol
• 别名: 4-(2-{1-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.000954
• LogD (pH = 7.4): 2.9978676
• Log P: 3.0012493
• 摩尔折射率: 98.5717 cm^3
• 极化性: 37.262936 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 1.94
• LOG S: -2.75
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4