{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 792492
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(nccc1CN1CCC(C(c2ncccc2)O)CC1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C18H24N4O/c1-2-17-20-10-6-15(21-17)13-22-11-7-14(8-12-22)18(23)16-5-3-4-9-19-16/h3-6,9-10,14,18,23H,2,7-8,11-13H2,1H3
• InChIKey: DPCXDCUTTYKYHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: {1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• 别名: {1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.5520525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4245348
• LogD (pH = 7.4): 1.7652161
• Log P: 1.8903153
• 摩尔折射率: 90.2152 cm^3
• 极化性: 35.1416 Å^3
• 极化表面积: 62.14 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: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: 0.51
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5