2-[(2-ethylpiperidin-1-yl)methyl]-4-(pyrimidin-2-yl)phenol

• ChemBase编号: 471880
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(Cc2cc(c3ncccn3)ccc2O)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1Cc1cc(ccc1O)c1ncccn1
• InChI: InChI=1S/C18H23N3O/c1-2-16-6-3-4-11-21(16)13-15-12-14(7-8-17(15)22)18-19-9-5-10-20-18/h5,7-10,12,16,22H,2-4,6,11,13H2,1H3
• InChIKey: PHKWUANYTGHSCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethylpiperidin-1-yl)methyl]-4-(pyrimidin-2-yl)phenol
• IUPAC传统名: 2-[(2-ethylpiperidin-1-yl)methyl]-4-(pyrimidin-2-yl)phenol
• 别名: 2-[(2-ethyl-1-piperidinyl)methyl]-4-(2-pyrimidinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.2212906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5483829
• LogD (pH = 7.4): 1.8688849
• Log P: 2.07294
• 摩尔折射率: 99.7418 cm^3
• 极化性: 34.96648 Å^3
• 极化表面积: 49.25 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: 3.44
• LOG S: -2.98
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3