1-[2-(2,3-dimethylphenoxy)ethyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 411906
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(Cc2ncccc2C)CCN(CC1)CCOc1c(c(ccc1)C)C
• Canonical SMILES: Cc1c(OCCN2CCN(CC2)Cc2ncccc2C)cccc1C
• InChI: InChI=1S/C21H29N3O/c1-17-6-4-8-21(19(17)3)25-15-14-23-10-12-24(13-11-23)16-20-18(2)7-5-9-22-20/h4-9H,10-16H2,1-3H3
• InChIKey: HSHIGZHPHURADR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dimethylphenoxy)ethyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[2-(2,3-dimethylphenoxy)ethyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[2-(2,3-dimethylphenoxy)ethyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6367239
• LogD (pH = 7.4): 3.3596692
• Log P: 3.8098755
• 摩尔折射率: 103.6475 cm^3
• 极化性: 40.238636 Å^3
• 极化表面积: 28.6 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: 4.28
• LOG S: -3.02
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6