1-(2,6-dimethylpyridin-4-yl)-4-(thiophen-3-ylmethyl)piperazine

• ChemBase编号: 531565
• 分子式: C16H21N3S
• 平均质量: 287.42304
• 单一同位素质量: 287.14561869
• SMILES: N1(c2cc(nc(c2)C)C)CCN(Cc2cscc2)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)Cc1ccsc1
• InChI: InChI=1S/C16H21N3S/c1-13-9-16(10-14(2)17-13)19-6-4-18(5-7-19)11-15-3-8-20-12-15/h3,8-10,12H,4-7,11H2,1-2H3
• InChIKey: KKWUEDNCDCHCQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(thiophen-3-ylmethyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(thiophen-3-ylmethyl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-(3-thienylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5311592
• LogD (pH = 7.4): 0.44611758
• Log P: 2.4783921
• 摩尔折射率: 85.2812 cm^3
• 极化性: 32.341232 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