1-[2-(piperidin-1-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 516081
• 分子式: C11H16F3N5OS
• 平均质量: 323.3378496
• 单一同位素质量: 323.10276582
• SMILES: c1(sc(nn1)NC(=O)NCCN1CCCCC1)C(F)(F)F
• Canonical SMILES: O=C(Nc1nnc(s1)C(F)(F)F)NCCN1CCCCC1
• InChI: InChI=1S/C11H16F3N5OS/c12-11(13,14)8-17-18-10(21-8)16-9(20)15-4-7-19-5-2-1-3-6-19/h1-7H2,(H2,15,16,18,20)
• InChIKey: MUHQBSYMJRWMMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-1-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[2-(piperidin-1-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-(2-piperidin-1-ylethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.216375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.93449706
• LogD (pH = 7.4): 0.8388879
• Log P: 1.6847868
• 摩尔折射率: 74.9109 cm^3
• 极化性: 26.563162 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.38
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4