1-[3-(2-methylphenoxy)azetidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 324563
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H25N5O2/c1-16-5-2-3-6-18(16)27-17-13-25(14-17)19(26)15-23-9-11-24(12-10-23)20-21-7-4-8-22-20/h2-8,17H,9-15H2,1H3
• InChIKey: KIZLIROVJSVWIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-(4-{2-[3-(2-methylphenoxy)-1-azetidinyl]-2-oxoethyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2893751
• LogD (pH = 7.4): 1.8337036
• Log P: 1.8477908
• 摩尔折射率: 104.1418 cm^3
• 极化性: 39.57173 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 2.7
• LOG S: -4.18
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5