1-{1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl}azetidin-3-ol

• ChemBase编号: 412881
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C2CCN(c3cc(c4nc(ncc4)C)ccc3)CC2)CC(C1)O
• Canonical SMILES: OC1CN(C1)C1CCN(CC1)c1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C19H24N4O/c1-14-20-8-5-19(21-14)15-3-2-4-17(11-15)22-9-6-16(7-10-22)23-12-18(24)13-23/h2-5,8,11,16,18,24H,6-7,9-10,12-13H2,1H3
• InChIKey: USGFHAVKXZXZGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.792693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.059668418
• LogD (pH = 7.4): 1.6936691
• Log P: 2.0305972
• 摩尔折射率: 95.9841 cm^3
• 极化性: 37.83338 Å^3
• 极化表面积: 52.49 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: 2.32
• LOG S: -2.54
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3