2-(1,4-dimethylpiperazin-2-yl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 584413
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CC2N(CCN(C2)C)C)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)CC1CN(C)CCN1C
• InChI: InChI=1S/C18H27N3O3/c1-19-8-9-20(2)14(11-19)10-18(22)21-12-15(13-21)24-17-7-5-4-6-16(17)23-3/h4-7,14-15H,8-13H2,1-3H3
• InChIKey: FMQHDJHMMCPTCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethanone
• 别名: 2-{2-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-oxoethyl}-1,4-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1149516
• LogD (pH = 7.4): -0.3785823
• Log P: 0.82708216
• 摩尔折射率: 92.8246 cm^3
• 极化性: 36.58705 Å^3
• 极化表面积: 45.25 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: 0.2
• LOG S: -3.11
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5