(2,4,6-trimethyl-3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 521917
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN1CCC(Oc2ncccn2)CC1
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN1CCC(CC1)Oc1ncccn1)C
• InChI: InChI=1S/C20H27N3O2/c1-14-11-15(2)19(13-24)16(3)18(14)12-23-9-5-17(6-10-23)25-20-21-7-4-8-22-20/h4,7-8,11,17,24H,5-6,9-10,12-13H2,1-3H3
• InChIKey: NZHYFYUVFQKAFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,4,6-trimethyl-3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2,4,6-trimethyl-3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}phenyl)methanol
• 别名: (2,4,6-trimethyl-3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.066457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14634179
• LogD (pH = 7.4): 1.8791177
• Log P: 3.095044
• 摩尔折射率: 101.1347 cm^3
• 极化性: 38.41088 Å^3
• 极化表面积: 58.48 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: 2.79
• LOG S: -3.07
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5