2-(oxolan-2-yl)-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 597678
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3nsnc3)CC1)cccc2)C1OCCC1
• Canonical SMILES: O=C(c1nsnc1)N1CCC(CC1)n1c(nc2c1cccc2)C1CCCO1
• InChI: InChI=1S/C19H21N5O2S/c25-19(15-12-20-27-22-15)23-9-7-13(8-10-23)24-16-5-2-1-4-14(16)21-18(24)17-6-3-11-26-17/h1-2,4-5,12-13,17H,3,6-11H2
• InChIKey: WWWNRRFKEVKEMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-yl)-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-(oxolan-2-yl)-1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• 别名: 2-(tetrahydro-2-furanyl)-1-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8863919
• LogD (pH = 7.4): 1.9255295
• Log P: 1.9260539
• 摩尔折射率: 102.8426 cm^3
• 极化性: 39.850563 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -3.87
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3