1-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 350831
• 分子式: C19H22F3N5OS
• 平均质量: 425.4710896
• 单一同位素质量: 425.14971601
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)nnsc1
• Canonical SMILES: O=C(c1csnn1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N5OS/c20-19(21,22)14-3-1-4-15(11-14)25-7-9-26(10-8-25)16-5-2-6-27(12-16)18(28)17-13-29-24-23-17/h1,3-4,11,13,16H,2,5-10,12H2
• InChIKey: CSNQLPRZLQONKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.68977
• LogD (pH = 7.4): 3.1513736
• Log P: 3.3461235
• 摩尔折射率: 106.6084 cm^3
• 极化性: 38.670235 Å^3
• 极化表面积: 52.57 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: 1.66
• LOG S: -3.96
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3