1-(3-methylpyridin-4-yl)-4-[(5-methylthiophen-2-yl)methyl]piperazine

• ChemBase编号: 633611
• 分子式: C16H21N3S
• 平均质量: 287.42304
• 单一同位素质量: 287.14561869
• SMILES: N1(c2c(cncc2)C)CCN(Cc2sc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C16H21N3S/c1-13-11-17-6-5-16(13)19-9-7-18(8-10-19)12-15-4-3-14(2)20-15/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: JIOTVRVDSRIGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-[(5-methylthiophen-2-yl)methyl]piperazine
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-[(5-methylthiophen-2-yl)methyl]piperazine
• 别名: 1-(3-methylpyridin-4-yl)-4-[(5-methyl-2-thienyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15319051
• LogD (pH = 7.4): 1.9633353
• Log P: 3.5073736
• 摩尔折射率: 85.9798 cm^3
• 极化性: 32.339905 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.77
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3