1-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}-2-(2,5-dimethylphenoxy)propan-1-one

• ChemBase编号: 334604
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(N1CCN(CC1)CCN(C)C)C(Oc1c(ccc(c1)C)C)C
• Canonical SMILES: CN(CCN1CCN(CC1)C(=O)C(Oc1cc(C)ccc1C)C)C
• InChI: InChI=1S/C19H31N3O2/c1-15-6-7-16(2)18(14-15)24-17(3)19(23)22-12-10-21(11-13-22)9-8-20(4)5/h6-7,14,17H,8-13H2,1-5H3
• InChIKey: UZBLYOZNISSCBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}-2-(2,5-dimethylphenoxy)propan-1-one
• IUPAC传统名: 1-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}-2-(2,5-dimethylphenoxy)propan-1-one
• 别名: (2-{4-[2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 17.267885
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8642958
• LogD (pH = 7.4): 0.6782147
• Log P: 2.3953385
• 摩尔折射率: 98.8669 cm^3
• 极化性: 38.32662 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.65
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6