3-[2-(2-fluorophenyl)ethyl]-1-[4-(propan-2-yl)-1,2,3-thiadiazole-5-carbonyl]piperidine

• ChemBase编号: 482761
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: c1(c(nns1)C(C)C)C(=O)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CCC1CCCN(C1)C(=O)c1snnc1C(C)C
• InChI: InChI=1S/C19H24FN3OS/c1-13(2)17-18(25-22-21-17)19(24)23-11-5-6-14(12-23)9-10-15-7-3-4-8-16(15)20/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3
• InChIKey: VVZMXTSAKXMESJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)ethyl]-1-[4-(propan-2-yl)-1,2,3-thiadiazole-5-carbonyl]piperidine
• IUPAC传统名: 3-[2-(2-fluorophenyl)ethyl]-1-(4-isopropyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• 别名: 3-[2-(2-fluorophenyl)ethyl]-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7482896
• LogD (pH = 7.4): 4.7482896
• Log P: 4.7482896
• 摩尔折射率: 98.9318 cm^3
• 极化性: 36.92715 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.14
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5