1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 774594
• 分子式: C18H20F3N3OS
• 平均质量: 383.4311096
• 单一同位素质量: 383.12791794
• SMILES: c1(C(=O)N2CC(CCc3cc(C(F)(F)F)ccc3)CCC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3OS/c1-12-16(26-23-22-12)17(25)24-9-3-5-14(11-24)8-7-13-4-2-6-15(10-13)18(19,20)21/h2,4,6,10,14H,3,5,7-9,11H2,1H3
• InChIKey: PBANQJZPDSXQOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.239914
• LogD (pH = 7.4): 4.2399144
• Log P: 4.2399144
• 摩尔折射率: 95.4877 cm^3
• 极化性: 34.713932 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: 3.6
• LOG S: -5.57
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4