1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 374402
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H27N5O2/c1-16-5-3-6-17(2)20(16)28-18-13-26(14-18)19(27)15-24-9-11-25(12-10-24)21-22-7-4-8-23-21/h3-8,18H,9-15H2,1-2H3
• InChIKey: IYEKOYMVNHQKRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-(4-{2-[3-(2,6-dimethylphenoxy)-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): 1.8027964
• LogD (pH = 7.4): 2.347125
• Log P: 2.3612123
• 摩尔折射率: 109.183 cm^3
• 极化性: 41.33566 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: 3.16
• LOG S: -4.68
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5