{3-[(2-methylphenyl)methyl]-1-(pyrimidin-2-yl)piperidin-3-yl}methanol

• ChemBase编号: 694629
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(c2ncccn2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccn1)Cc1ccccc1C
• InChI: InChI=1S/C18H23N3O/c1-15-6-2-3-7-16(15)12-18(14-22)8-4-11-21(13-18)17-19-9-5-10-20-17/h2-3,5-7,9-10,22H,4,8,11-14H2,1H3
• InChIKey: RMOHVDFRLFVHGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-methylphenyl)methyl]-1-(pyrimidin-2-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-methylphenyl)methyl]-1-(pyrimidin-2-yl)piperidin-3-yl}methanol
• 别名: [3-(2-methylbenzyl)-1-pyrimidin-2-ylpiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2387092
• LogD (pH = 7.4): 3.2409
• Log P: 3.240928
• 摩尔折射率: 89.6205 cm^3
• 极化性: 33.743534 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.31
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4