1-[(3-methylpyridin-2-yl)methyl]-4-[(3-methylthiophen-2-yl)methyl]piperazine

• ChemBase编号: 859823
• 分子式: C17H23N3S
• 平均质量: 301.44962
• 单一同位素质量: 301.16126875
• SMILES: c1(c(ccs1)C)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C17H23N3S/c1-14-4-3-6-18-16(14)12-19-7-9-20(10-8-19)13-17-15(2)5-11-21-17/h3-6,11H,7-10,12-13H2,1-2H3
• InChIKey: MVCDBZDYPYAJLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-[(3-methylthiophen-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-[(3-methylthiophen-2-yl)methyl]piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[(3-methyl-2-thienyl)methyl]piperazine

理论计算性质

JChem

• Log P: 3.289759
• 摩尔折射率: 89.5566 cm^3
• 极化性: 34.573505 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.60673416
• LogD (pH = 7.4): 2.413555

Provided by Chembridge

• Log P: 1.56
• LOG S: -0.42
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0