1-{2-[3-(2-methoxyphenoxy)azetidin-1-yl]pyrimidin-4-yl}piperidin-3-ol

• ChemBase编号: 714798
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(N2CC(C2)Oc2c(OC)cccc2)nccc1N1CC(O)CCC1
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1nccc(n1)N1CCCC(C1)O
• InChI: InChI=1S/C19H24N4O3/c1-25-16-6-2-3-7-17(16)26-15-12-23(13-15)19-20-9-8-18(21-19)22-10-4-5-14(24)11-22/h2-3,6-9,14-15,24H,4-5,10-13H2,1H3
• InChIKey: LXZNIRINOOHEAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5650163
• LogD (pH = 7.4): 2.5858276
• Log P: 2.6891496
• 摩尔折射率: 100.0591 cm^3
• 极化性: 37.516445 Å^3
• 极化表面积: 70.95 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: 2.59
• LOG S: -4.01
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 5