1-[(3-methylpyridin-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)piperazine

• ChemBase编号: 431134
• 分子式: C15H20N4S
• 平均质量: 288.4111
• 单一同位素质量: 288.14086766
• SMILES: n1c(scc1)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C15H20N4S/c1-13-3-2-4-16-14(13)11-18-6-8-19(9-7-18)12-15-17-5-10-20-15/h2-5,10H,6-9,11-12H2,1H3
• InChIKey: OUBWOEJUMOYTSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4902695
• LogD (pH = 7.4): 1.5371376
• Log P: 1.5954154
• 摩尔折射率: 82.1609 cm^3
• 极化性: 31.931948 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -0.06
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4