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

• ChemBase编号: 670696
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(N2CC(C2)Oc2c(C)cccc2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C19H24N4O2/c1-14-4-2-3-5-17(14)25-16-12-23(13-16)19-20-9-6-18(21-19)22-10-7-15(24)8-11-22/h2-6,9,15-16,24H,7-8,10-13H2,1H3
• InChIKey: QVIRGFOQBRZYRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7673857
• LogD (pH = 7.4): 2.7948947
• Log P: 2.9028394
• 摩尔折射率: 98.8579 cm^3
• 极化性: 36.7479 Å^3
• 极化表面积: 61.72 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.0
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4