1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 435733
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)CN2CCCCC2)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CN1CCCCC1
• InChI: InChI=1S/C18H26N2O2/c1-14-7-6-8-15(2)18(14)22-16-11-20(12-16)17(21)13-19-9-4-3-5-10-19/h6-8,16H,3-5,9-13H2,1-2H3
• InChIKey: IUAYPVRAXJKMMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-(piperidin-1-yl)ethanone
• 别名: 1-{2-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-2-oxoethyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46285552
• LogD (pH = 7.4): 2.1883638
• Log P: 2.7180629
• 摩尔折射率: 88.1661 cm^3
• 极化性: 34.22819 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.12
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4