1-(2-methylphenyl)-4-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 358758
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: N1(C(=O)c2nsnc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1nsnc1
• InChI: InChI=1S/C19H25N5OS/c1-15-5-2-3-7-18(15)23-11-9-22(10-12-23)16-6-4-8-24(14-16)19(25)17-13-20-26-21-17/h2-3,5,7,13,16H,4,6,8-12,14H2,1H3
• InChIKey: KBQNMEUABYDYAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2-methylphenyl)-4-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(2-methylphenyl)-4-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• Log P: 2.7754104
• 摩尔折射率: 106.1541 cm^3
• 极化性: 39.274048 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0091791
• LogD (pH = 7.4): 2.5359962

Provided by Chembridge

• Log P: 2.15
• LOG S: -3.04
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0