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

• ChemBase编号: 675228
• 分子式: C18H22FN5OS
• 平均质量: 375.4635832
• 单一同位素质量: 375.15290957
• SMILES: N1(C(=O)c2nsnc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1nsnc1
• InChI: InChI=1S/C18H22FN5OS/c19-14-3-5-15(6-4-14)22-8-10-23(11-9-22)16-2-1-7-24(13-16)18(25)17-12-20-26-21-17/h3-6,12,16H,1-2,7-11,13H2
• InChIKey: GNQUFJTWJKCZGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7477902
• LogD (pH = 7.4): 2.2097359
• Log P: 2.404691
• 摩尔折射率: 101.3293 cm^3
• 极化性: 37.2291 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: 1.97
• LOG S: -2.77
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3