1-methyl-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl}azepane

• ChemBase编号: 461822
• 分子式: C15H22F3N5OS
• 平均质量: 377.4282896
• 单一同位素质量: 377.14971601
• SMILES: c1(sc(nn1)N1CCN(C(=O)C2N(C)CCCCC2)CC1)C(F)(F)F
• Canonical SMILES: CN1CCCCCC1C(=O)N1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C15H22F3N5OS/c1-21-6-4-2-3-5-11(21)12(24)22-7-9-23(10-8-22)14-20-19-13(25-14)15(16,17)18/h11H,2-10H2,1H3
• InChIKey: XQUZNKFMAQWJJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl}azepane
• IUPAC传统名: 1-methyl-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl}azepane
• 别名: 1-methyl-2-({4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-piperazinyl}carbonyl)azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5415365
• LogD (pH = 7.4): 1.221058
• Log P: 2.2683825
• 摩尔折射率: 90.9806 cm^3
• 极化性: 33.068737 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.19
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3