1-(2,6-dimethylpyridine-4-carbonyl)-4-[2-(3-methoxyphenoxy)ethyl]piperazine

• ChemBase编号: 568423
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(c1cc(nc(c1)C)C)N1CCN(CC1)CCOc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H27N3O3/c1-16-13-18(14-17(2)22-16)21(25)24-9-7-23(8-10-24)11-12-27-20-6-4-5-19(15-20)26-3/h4-6,13-15H,7-12H2,1-3H3
• InChIKey: ZTWJVHBDQGRQRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridine-4-carbonyl)-4-[2-(3-methoxyphenoxy)ethyl]piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridine-4-carbonyl)-4-[2-(3-methoxyphenoxy)ethyl]piperazine
• 别名: 1-(2,6-dimethylisonicotinoyl)-4-[2-(3-methoxyphenoxy)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5747116
• LogD (pH = 7.4): 1.6001202
• Log P: 1.6498041
• 摩尔折射率: 105.0214 cm^3
• 极化性: 40.429585 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.28
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6