3-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 665707
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1c(C2CCN(Cc3cc(O)ccc3)CC2)ccnc1C
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C17H21N3O/c1-13-18-8-5-17(19-13)15-6-9-20(10-7-15)12-14-3-2-4-16(21)11-14/h2-5,8,11,15,21H,6-7,9-10,12H2,1H3
• InChIKey: CWYFWHSAWAHJGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 3-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenol
• 别名: 3-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.457159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.077124186
• LogD (pH = 7.4): 1.7097049
• Log P: 2.4066799
• 摩尔折射率: 84.258 cm^3
• 极化性: 32.271664 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -0.39
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3